USER MOD reduce.3.24.130724 H: found=0, std=0, add=618, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 616 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 CYS SG : rot 14:sc= -4.4 USER MOD Set 1.2: A 71 HIS : +bothHN:sc= -9.48! C(o=-14!,f=-18!) USER MOD Set 2.1: A 25 ASN :FLIP amide:sc= -0.781 F(o=-1.7!,f=-0.78) USER MOD Set 2.2: A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.071) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 101:sc= 0.0638 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 155:sc= -0.886 USER MOD Single : A 30 CYS SG : rot -171:sc= -0.352 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.051 USER MOD Single : A 40 GLN : amide:sc=-0.00255 X(o=-0.0025,f=-0.0025) USER MOD Single : A 42 MET CE :methyl 165:sc= -1.48 (180deg=-2.12) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 45 THR OG1 : rot 80:sc= 0.474 USER MOD Single : A 47 SER OG : rot 180:sc= -0.302 USER MOD Single : A 51 GLN : amide:sc= -0.161 X(o=-0.16,f=-0.0044) USER MOD Single : A 53 MET CE :methyl 155:sc= -0.0937 (180deg=-1.45) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot -53:sc= 0.3 USER MOD Single : A 64 SER OG : rot -110:sc= -0.479 USER MOD Single : A 69 SER OG : rot -24:sc= 0.407 USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 76 HIS : no HD1:sc= -0.0495 X(o=-0.049,f=-0.081) USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 82 ASN : amide:sc= -0.107 X(o=-0.11,f=-0.14) USER MOD Single : A 84 THR OG1 : rot -75:sc= -1.27! USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD Single : A 89 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 CYS SG : rot -160:sc= -1.72 USER MOD Single : A 94 TYR OH : rot 15:sc= -2.1 USER MOD ----------------------------------------------------------------- ATOM 176 N PHE A 14 -12.238 2.244 11.300 1.00 0.00 N ATOM 177 CA PHE A 14 -11.896 3.567 10.791 1.00 0.00 C ATOM 178 C PHE A 14 -11.932 4.606 11.908 1.00 0.00 C ATOM 179 O PHE A 14 -10.987 5.372 12.088 1.00 0.00 O ATOM 180 CB PHE A 14 -12.859 3.971 9.673 1.00 0.00 C ATOM 181 CG PHE A 14 -12.820 5.437 9.347 1.00 0.00 C ATOM 182 CD1 PHE A 14 -13.412 6.363 10.191 1.00 0.00 C ATOM 183 CD2 PHE A 14 -12.191 5.888 8.199 1.00 0.00 C ATOM 184 CE1 PHE A 14 -13.378 7.713 9.894 1.00 0.00 C ATOM 185 CE2 PHE A 14 -12.152 7.236 7.898 1.00 0.00 C ATOM 186 CZ PHE A 14 -12.748 8.150 8.746 1.00 0.00 C ATOM 0 HA PHE A 14 -10.883 3.524 10.391 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -12.620 3.401 8.775 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -13.874 3.698 9.963 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -13.905 6.026 11.091 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -11.726 5.178 7.531 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -13.844 8.425 10.559 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -11.656 7.575 7.001 1.00 0.00 H new ATOM 0 HZ PHE A 14 -12.721 9.204 8.511 1.00 0.00 H new ATOM 196 N GLU A 15 -13.032 4.625 12.655 1.00 0.00 N ATOM 197 CA GLU A 15 -13.192 5.570 13.754 1.00 0.00 C ATOM 198 C GLU A 15 -11.965 5.562 14.661 1.00 0.00 C ATOM 199 O GLU A 15 -11.696 6.534 15.368 1.00 0.00 O ATOM 200 CB GLU A 15 -14.444 5.233 14.567 1.00 0.00 C ATOM 201 CG GLU A 15 -15.719 5.207 13.739 1.00 0.00 C ATOM 202 CD GLU A 15 -16.831 4.422 14.406 1.00 0.00 C ATOM 203 OE1 GLU A 15 -16.652 3.206 14.624 1.00 0.00 O ATOM 204 OE2 GLU A 15 -17.882 5.024 14.710 1.00 0.00 O ATOM 0 H GLU A 15 -13.824 3.997 12.519 1.00 0.00 H new ATOM 0 HA GLU A 15 -13.301 6.568 13.329 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -14.309 4.261 15.041 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -14.555 5.965 15.367 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -16.055 6.229 13.564 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -15.506 4.770 12.763 1.00 0.00 H new ATOM 211 N ASP A 16 -11.227 4.458 14.638 1.00 0.00 N ATOM 212 CA ASP A 16 -10.029 4.322 15.458 1.00 0.00 C ATOM 213 C ASP A 16 -8.795 4.802 14.700 1.00 0.00 C ATOM 214 O ASP A 16 -8.036 5.637 15.193 1.00 0.00 O ATOM 215 CB ASP A 16 -9.843 2.867 15.891 1.00 0.00 C ATOM 216 CG ASP A 16 -8.923 2.733 17.089 1.00 0.00 C ATOM 217 OD1 ASP A 16 -7.760 3.176 16.997 1.00 0.00 O ATOM 218 OD2 ASP A 16 -9.368 2.183 18.119 1.00 0.00 O ATOM 0 H ASP A 16 -11.437 3.644 14.060 1.00 0.00 H new ATOM 0 HA ASP A 16 -10.153 4.943 16.345 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -10.814 2.436 16.132 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -9.437 2.292 15.059 1.00 0.00 H new ATOM 223 N VAL A 17 -8.599 4.268 13.500 1.00 0.00 N ATOM 224 CA VAL A 17 -7.457 4.641 12.674 1.00 0.00 C ATOM 225 C VAL A 17 -7.357 6.155 12.527 1.00 0.00 C ATOM 226 O VAL A 17 -6.262 6.710 12.431 1.00 0.00 O ATOM 227 CB VAL A 17 -7.545 4.006 11.274 1.00 0.00 C ATOM 228 CG1 VAL A 17 -6.451 4.552 10.368 1.00 0.00 C ATOM 229 CG2 VAL A 17 -7.460 2.489 11.371 1.00 0.00 C ATOM 0 H VAL A 17 -9.217 3.575 13.077 1.00 0.00 H new ATOM 0 HA VAL A 17 -6.566 4.267 13.179 1.00 0.00 H new ATOM 0 HB VAL A 17 -8.509 4.267 10.837 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -6.530 4.091 9.383 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -6.563 5.632 10.273 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.475 4.324 10.798 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -7.524 2.056 10.373 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.512 2.206 11.829 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -8.283 2.117 11.981 1.00 0.00 H new ATOM 239 N VAL A 18 -8.508 6.820 12.508 1.00 0.00 N ATOM 240 CA VAL A 18 -8.550 8.272 12.375 1.00 0.00 C ATOM 241 C VAL A 18 -7.837 8.952 13.539 1.00 0.00 C ATOM 242 O VAL A 18 -7.060 9.884 13.343 1.00 0.00 O ATOM 243 CB VAL A 18 -10.000 8.786 12.304 1.00 0.00 C ATOM 244 CG1 VAL A 18 -10.030 10.306 12.340 1.00 0.00 C ATOM 245 CG2 VAL A 18 -10.691 8.261 11.054 1.00 0.00 C ATOM 0 H VAL A 18 -9.424 6.377 12.583 1.00 0.00 H new ATOM 0 HA VAL A 18 -8.038 8.520 11.445 1.00 0.00 H new ATOM 0 HB VAL A 18 -10.541 8.415 13.174 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -11.063 10.651 12.289 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.576 10.657 13.267 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -9.473 10.701 11.490 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -11.715 8.634 11.020 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -10.151 8.601 10.170 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.703 7.171 11.075 1.00 0.00 H new ATOM 255 N ASN A 19 -8.109 8.477 14.750 1.00 0.00 N ATOM 256 CA ASN A 19 -7.492 9.039 15.946 1.00 0.00 C ATOM 257 C ASN A 19 -6.012 8.676 16.019 1.00 0.00 C ATOM 258 O ASN A 19 -5.184 9.487 16.434 1.00 0.00 O ATOM 259 CB ASN A 19 -8.214 8.540 17.199 1.00 0.00 C ATOM 260 CG ASN A 19 -9.213 9.547 17.733 1.00 0.00 C ATOM 261 OD1 ASN A 19 -8.854 10.675 18.070 1.00 0.00 O ATOM 262 ND2 ASN A 19 -10.476 9.143 17.811 1.00 0.00 N ATOM 0 H ASN A 19 -8.752 7.705 14.929 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.578 10.124 15.892 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.730 7.608 16.970 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.480 8.316 17.973 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -11.194 9.777 18.162 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.728 8.198 17.520 1.00 0.00 H new ATOM 269 N GLN A 20 -5.688 7.454 15.610 1.00 0.00 N ATOM 270 CA GLN A 20 -4.308 6.984 15.629 1.00 0.00 C ATOM 271 C GLN A 20 -3.349 8.094 15.206 1.00 0.00 C ATOM 272 O GLN A 20 -2.207 8.146 15.661 1.00 0.00 O ATOM 273 CB GLN A 20 -4.146 5.775 14.706 1.00 0.00 C ATOM 274 CG GLN A 20 -4.523 4.456 15.359 1.00 0.00 C ATOM 275 CD GLN A 20 -3.340 3.522 15.514 1.00 0.00 C ATOM 276 OE1 GLN A 20 -2.681 3.502 16.554 1.00 0.00 O ATOM 277 NE2 GLN A 20 -3.063 2.740 14.476 1.00 0.00 N ATOM 0 H GLN A 20 -6.362 6.772 15.262 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.065 6.688 16.650 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.762 5.921 13.819 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -3.111 5.721 14.370 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.957 4.652 16.339 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -5.292 3.966 14.762 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.636 2.789 13.633 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.278 2.090 14.522 1.00 0.00 H new ATOM 286 N SER A 21 -3.823 8.978 14.334 1.00 0.00 N ATOM 287 CA SER A 21 -3.007 10.084 13.848 1.00 0.00 C ATOM 288 C SER A 21 -3.830 11.365 13.751 1.00 0.00 C ATOM 289 O SER A 21 -5.013 11.332 13.414 1.00 0.00 O ATOM 290 CB SER A 21 -2.411 9.743 12.481 1.00 0.00 C ATOM 291 OG SER A 21 -1.293 8.883 12.612 1.00 0.00 O ATOM 0 H SER A 21 -4.767 8.950 13.950 1.00 0.00 H new ATOM 0 HA SER A 21 -2.197 10.246 14.560 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.169 9.267 11.859 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.111 10.659 11.973 1.00 0.00 H new ATOM 0 HG SER A 21 -1.563 7.963 12.409 1.00 0.00 H new ATOM 297 N SER A 22 -3.194 12.494 14.052 1.00 0.00 N ATOM 298 CA SER A 22 -3.867 13.786 14.003 1.00 0.00 C ATOM 299 C SER A 22 -4.474 14.031 12.625 1.00 0.00 C ATOM 300 O SER A 22 -3.988 13.537 11.608 1.00 0.00 O ATOM 301 CB SER A 22 -2.886 14.908 14.347 1.00 0.00 C ATOM 302 OG SER A 22 -2.406 14.776 15.675 1.00 0.00 O ATOM 0 H SER A 22 -2.214 12.539 14.332 1.00 0.00 H new ATOM 0 HA SER A 22 -4.671 13.777 14.738 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.048 14.889 13.650 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.377 15.874 14.229 1.00 0.00 H new ATOM 0 HG SER A 22 -1.779 15.504 15.870 1.00 0.00 H new ATOM 308 N PRO A 23 -5.563 14.814 12.590 1.00 0.00 N ATOM 309 CA PRO A 23 -6.260 15.143 11.344 1.00 0.00 C ATOM 310 C PRO A 23 -5.444 16.072 10.450 1.00 0.00 C ATOM 311 O PRO A 23 -5.519 15.995 9.224 1.00 0.00 O ATOM 312 CB PRO A 23 -7.533 15.846 11.824 1.00 0.00 C ATOM 313 CG PRO A 23 -7.176 16.405 13.158 1.00 0.00 C ATOM 314 CD PRO A 23 -6.197 15.437 13.764 1.00 0.00 C ATOM 0 HA PRO A 23 -6.448 14.257 10.737 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -7.835 16.633 11.133 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.367 15.148 11.897 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.734 17.397 13.060 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -8.060 16.510 13.786 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.466 15.945 14.393 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.697 14.698 14.390 1.00 0.00 H new ATOM 322 N LYS A 24 -4.664 16.948 11.073 1.00 0.00 N ATOM 323 CA LYS A 24 -3.831 17.891 10.335 1.00 0.00 C ATOM 324 C LYS A 24 -2.846 17.156 9.431 1.00 0.00 C ATOM 325 O LYS A 24 -2.539 17.613 8.331 1.00 0.00 O ATOM 326 CB LYS A 24 -3.070 18.799 11.305 1.00 0.00 C ATOM 327 CG LYS A 24 -2.160 18.043 12.257 1.00 0.00 C ATOM 328 CD LYS A 24 -1.469 18.983 13.231 1.00 0.00 C ATOM 329 CE LYS A 24 -0.080 18.484 13.597 1.00 0.00 C ATOM 330 NZ LYS A 24 0.056 18.247 15.060 1.00 0.00 N ATOM 0 H LYS A 24 -4.591 17.025 12.087 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.483 18.502 9.711 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.474 19.510 10.733 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.787 19.379 11.885 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.742 17.307 12.811 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.411 17.493 11.687 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.395 19.977 12.789 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.072 19.080 14.134 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.127 17.559 13.058 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.664 19.213 13.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.017 17.908 15.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.117 19.135 15.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.637 17.532 15.362 1.00 0.00 H new ATOM 344 N ASN A 25 -2.356 16.014 9.904 1.00 0.00 N ATOM 345 CA ASN A 25 -1.406 15.215 9.137 1.00 0.00 C ATOM 346 C ASN A 25 -2.047 13.915 8.664 1.00 0.00 C ATOM 347 O ASN A 25 -2.253 12.990 9.450 1.00 0.00 O ATOM 348 CB ASN A 25 -0.168 14.909 9.982 1.00 0.00 C ATOM 349 CG ASN A 25 0.507 13.614 9.570 1.00 0.00 C ATOM 350 OD1 ASN A 25 0.095 12.511 10.183 1.00 0.00 O flip ATOM 351 ND2 ASN A 25 1.388 13.607 8.709 1.00 0.00 N flip ATOM 0 H ASN A 25 -2.601 15.622 10.813 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.107 15.791 8.261 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.542 15.731 9.892 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.454 14.849 11.032 1.00 0.00 H new ATOM 0 HD21 ASN A 25 1.673 14.479 8.264 1.00 0.00 H new ATOM 0 HD22 ASN A 25 1.832 12.729 8.441 1.00 0.00 H new ATOM 358 N CYS A 26 -2.361 13.852 7.374 1.00 0.00 N ATOM 359 CA CYS A 26 -2.978 12.664 6.795 1.00 0.00 C ATOM 360 C CYS A 26 -2.050 12.010 5.776 1.00 0.00 C ATOM 361 O CYS A 26 -1.916 12.484 4.648 1.00 0.00 O ATOM 362 CB CYS A 26 -4.307 13.028 6.132 1.00 0.00 C ATOM 363 SG CYS A 26 -5.311 14.195 7.080 1.00 0.00 S ATOM 0 H CYS A 26 -2.198 14.609 6.710 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.163 11.952 7.599 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -4.106 13.454 5.149 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.883 12.116 5.972 1.00 0.00 H new ATOM 0 HG CYS A 26 -4.585 14.732 8.015 1.00 0.00 H new ATOM 369 N THR A 27 -1.409 10.918 6.182 1.00 0.00 N ATOM 370 CA THR A 27 -0.492 10.201 5.307 1.00 0.00 C ATOM 371 C THR A 27 -0.803 8.709 5.288 1.00 0.00 C ATOM 372 O THR A 27 -1.399 8.176 6.224 1.00 0.00 O ATOM 373 CB THR A 27 0.972 10.402 5.742 1.00 0.00 C ATOM 374 OG1 THR A 27 1.215 11.786 6.020 1.00 0.00 O ATOM 375 CG2 THR A 27 1.929 9.922 4.661 1.00 0.00 C ATOM 0 H THR A 27 -1.509 10.511 7.112 1.00 0.00 H new ATOM 0 HA THR A 27 -0.626 10.610 4.306 1.00 0.00 H new ATOM 0 HB THR A 27 1.143 9.815 6.644 1.00 0.00 H new ATOM 0 HG1 THR A 27 2.147 11.905 6.298 1.00 0.00 H new ATOM 0 HG21 THR A 27 2.957 10.074 4.991 1.00 0.00 H new ATOM 0 HG22 THR A 27 1.762 8.862 4.472 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.755 10.486 3.745 1.00 0.00 H new ATOM 383 N VAL A 28 -0.395 8.037 4.216 1.00 0.00 N ATOM 384 CA VAL A 28 -0.630 6.605 4.075 1.00 0.00 C ATOM 385 C VAL A 28 0.637 5.882 3.635 1.00 0.00 C ATOM 386 O VAL A 28 1.066 6.001 2.487 1.00 0.00 O ATOM 387 CB VAL A 28 -1.751 6.317 3.060 1.00 0.00 C ATOM 388 CG1 VAL A 28 -1.936 4.818 2.878 1.00 0.00 C ATOM 389 CG2 VAL A 28 -3.052 6.972 3.502 1.00 0.00 C ATOM 0 H VAL A 28 0.100 8.462 3.432 1.00 0.00 H new ATOM 0 HA VAL A 28 -0.934 6.236 5.055 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.464 6.743 2.099 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -2.733 4.635 2.157 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.008 4.379 2.513 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.200 4.365 3.834 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.833 6.758 2.773 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.346 6.578 4.475 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -2.910 8.050 3.576 1.00 0.00 H new ATOM 399 N TYR A 29 1.232 5.130 4.556 1.00 0.00 N ATOM 400 CA TYR A 29 2.453 4.387 4.263 1.00 0.00 C ATOM 401 C TYR A 29 2.130 2.974 3.786 1.00 0.00 C ATOM 402 O TYR A 29 1.586 2.163 4.536 1.00 0.00 O ATOM 403 CB TYR A 29 3.347 4.327 5.502 1.00 0.00 C ATOM 404 CG TYR A 29 4.617 3.534 5.294 1.00 0.00 C ATOM 405 CD1 TYR A 29 4.615 2.147 5.380 1.00 0.00 C ATOM 406 CD2 TYR A 29 5.820 4.170 5.013 1.00 0.00 C ATOM 407 CE1 TYR A 29 5.772 1.418 5.191 1.00 0.00 C ATOM 408 CE2 TYR A 29 6.983 3.449 4.821 1.00 0.00 C ATOM 409 CZ TYR A 29 6.954 2.073 4.912 1.00 0.00 C ATOM 410 OH TYR A 29 8.110 1.351 4.723 1.00 0.00 O ATOM 0 H TYR A 29 0.889 5.019 5.510 1.00 0.00 H new ATOM 0 HA TYR A 29 2.983 4.908 3.465 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.607 5.342 5.801 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.784 3.886 6.325 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.692 1.630 5.599 1.00 0.00 H new ATOM 0 HD2 TYR A 29 5.847 5.247 4.943 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.752 0.340 5.261 1.00 0.00 H new ATOM 0 HE2 TYR A 29 7.909 3.960 4.601 1.00 0.00 H new ATOM 0 HH TYR A 29 8.730 1.866 4.166 1.00 0.00 H new ATOM 420 N CYS A 30 2.468 2.688 2.534 1.00 0.00 N ATOM 421 CA CYS A 30 2.215 1.374 1.955 1.00 0.00 C ATOM 422 C CYS A 30 3.494 0.543 1.913 1.00 0.00 C ATOM 423 O CYS A 30 4.443 0.882 1.207 1.00 0.00 O ATOM 424 CB CYS A 30 1.638 1.517 0.546 1.00 0.00 C ATOM 425 SG CYS A 30 0.552 0.158 0.052 1.00 0.00 S ATOM 0 H CYS A 30 2.918 3.349 1.900 1.00 0.00 H new ATOM 0 HA CYS A 30 1.490 0.860 2.586 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.082 2.453 0.486 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.460 1.588 -0.166 1.00 0.00 H new ATOM 0 HG CYS A 30 0.270 0.266 -1.212 1.00 0.00 H new ATOM 431 N GLY A 31 3.511 -0.547 2.675 1.00 0.00 N ATOM 432 CA GLY A 31 4.679 -1.408 2.710 1.00 0.00 C ATOM 433 C GLY A 31 4.353 -2.841 2.339 1.00 0.00 C ATOM 434 O GLY A 31 3.416 -3.431 2.874 1.00 0.00 O ATOM 0 H GLY A 31 2.738 -0.849 3.268 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.433 -1.021 2.025 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.114 -1.384 3.709 1.00 0.00 H new ATOM 438 N GLY A 32 5.131 -3.403 1.418 1.00 0.00 N ATOM 439 CA GLY A 32 4.903 -4.771 0.991 1.00 0.00 C ATOM 440 C GLY A 32 5.426 -5.035 -0.407 1.00 0.00 C ATOM 441 O GLY A 32 6.175 -5.988 -0.627 1.00 0.00 O ATOM 0 H GLY A 32 5.914 -2.936 0.961 1.00 0.00 H new ATOM 0 HA2 GLY A 32 5.386 -5.453 1.691 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.835 -4.985 1.023 1.00 0.00 H new ATOM 445 N ILE A 33 5.029 -4.193 -1.355 1.00 0.00 N ATOM 446 CA ILE A 33 5.462 -4.342 -2.739 1.00 0.00 C ATOM 447 C ILE A 33 6.963 -4.109 -2.873 1.00 0.00 C ATOM 448 O ILE A 33 7.544 -3.310 -2.140 1.00 0.00 O ATOM 449 CB ILE A 33 4.717 -3.368 -3.670 1.00 0.00 C ATOM 450 CG1 ILE A 33 3.210 -3.424 -3.403 1.00 0.00 C ATOM 451 CG2 ILE A 33 5.014 -3.693 -5.125 1.00 0.00 C ATOM 452 CD1 ILE A 33 2.528 -2.079 -3.507 1.00 0.00 C ATOM 0 H ILE A 33 4.408 -3.401 -1.190 1.00 0.00 H new ATOM 0 HA ILE A 33 5.228 -5.365 -3.035 1.00 0.00 H new ATOM 0 HB ILE A 33 5.066 -2.356 -3.466 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.749 -4.112 -4.112 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.041 -3.832 -2.407 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.480 -2.995 -5.770 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.085 -3.607 -5.306 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.690 -4.710 -5.344 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.463 -2.195 -3.306 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.962 -1.394 -2.779 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.666 -1.678 -4.511 1.00 0.00 H new ATOM 464 N ALA A 34 7.583 -4.810 -3.816 1.00 0.00 N ATOM 465 CA ALA A 34 9.015 -4.677 -4.049 1.00 0.00 C ATOM 466 C ALA A 34 9.353 -4.881 -5.523 1.00 0.00 C ATOM 467 O ALA A 34 10.205 -4.187 -6.076 1.00 0.00 O ATOM 468 CB ALA A 34 9.785 -5.666 -3.188 1.00 0.00 C ATOM 0 H ALA A 34 7.116 -5.476 -4.431 1.00 0.00 H new ATOM 0 HA ALA A 34 9.310 -3.665 -3.772 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.853 -5.555 -3.373 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.577 -5.472 -2.136 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.478 -6.682 -3.437 1.00 0.00 H new ATOM 474 N SER A 35 8.679 -5.838 -6.152 1.00 0.00 N ATOM 475 CA SER A 35 8.911 -6.136 -7.560 1.00 0.00 C ATOM 476 C SER A 35 7.846 -5.484 -8.437 1.00 0.00 C ATOM 477 O SER A 35 8.035 -5.315 -9.641 1.00 0.00 O ATOM 478 CB SER A 35 8.918 -7.649 -7.789 1.00 0.00 C ATOM 479 OG SER A 35 9.884 -8.014 -8.760 1.00 0.00 O ATOM 0 H SER A 35 7.968 -6.420 -5.709 1.00 0.00 H new ATOM 0 HA SER A 35 9.884 -5.729 -7.836 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.130 -8.161 -6.850 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.930 -7.975 -8.114 1.00 0.00 H new ATOM 0 HG SER A 35 9.869 -8.986 -8.887 1.00 0.00 H new ATOM 485 N GLY A 36 6.725 -5.118 -7.822 1.00 0.00 N ATOM 486 CA GLY A 36 5.646 -4.488 -8.561 1.00 0.00 C ATOM 487 C GLY A 36 5.276 -3.129 -8.001 1.00 0.00 C ATOM 488 O GLY A 36 4.096 -2.789 -7.906 1.00 0.00 O ATOM 0 H GLY A 36 6.545 -5.246 -6.826 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.940 -4.380 -9.605 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.770 -5.136 -8.542 1.00 0.00 H new ATOM 492 N LEU A 37 6.285 -2.352 -7.625 1.00 0.00 N ATOM 493 CA LEU A 37 6.060 -1.022 -7.068 1.00 0.00 C ATOM 494 C LEU A 37 6.123 0.043 -8.159 1.00 0.00 C ATOM 495 O LEU A 37 7.201 0.384 -8.648 1.00 0.00 O ATOM 496 CB LEU A 37 7.096 -0.720 -5.984 1.00 0.00 C ATOM 497 CG LEU A 37 6.571 -0.013 -4.733 1.00 0.00 C ATOM 498 CD1 LEU A 37 7.644 0.884 -4.137 1.00 0.00 C ATOM 499 CD2 LEU A 37 5.321 0.790 -5.059 1.00 0.00 C ATOM 0 H LEU A 37 7.267 -2.619 -7.695 1.00 0.00 H new ATOM 0 HA LEU A 37 5.064 -1.004 -6.625 1.00 0.00 H new ATOM 0 HB2 LEU A 37 7.558 -1.659 -5.679 1.00 0.00 H new ATOM 0 HB3 LEU A 37 7.882 -0.105 -6.422 1.00 0.00 H new ATOM 0 HG LEU A 37 6.309 -0.770 -3.994 1.00 0.00 H new ATOM 0 HD11 LEU A 37 7.252 1.379 -3.248 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.511 0.282 -3.865 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.939 1.635 -4.870 1.00 0.00 H new ATOM 0 HD21 LEU A 37 4.962 1.286 -4.157 1.00 0.00 H new ATOM 0 HD22 LEU A 37 5.556 1.539 -5.816 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.548 0.122 -5.438 1.00 0.00 H new ATOM 511 N THR A 38 4.961 0.566 -8.536 1.00 0.00 N ATOM 512 CA THR A 38 4.883 1.593 -9.568 1.00 0.00 C ATOM 513 C THR A 38 3.827 2.638 -9.226 1.00 0.00 C ATOM 514 O THR A 38 2.785 2.318 -8.654 1.00 0.00 O ATOM 515 CB THR A 38 4.558 0.983 -10.944 1.00 0.00 C ATOM 516 OG1 THR A 38 3.431 0.107 -10.837 1.00 0.00 O ATOM 517 CG2 THR A 38 5.752 0.216 -11.492 1.00 0.00 C ATOM 0 H THR A 38 4.060 0.295 -8.142 1.00 0.00 H new ATOM 0 HA THR A 38 5.862 2.071 -9.612 1.00 0.00 H new ATOM 0 HB THR A 38 4.322 1.796 -11.631 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.229 -0.276 -11.716 1.00 0.00 H new ATOM 0 HG21 THR A 38 5.498 -0.206 -12.465 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.600 0.892 -11.600 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.014 -0.589 -10.805 1.00 0.00 H new ATOM 525 N ASP A 39 4.103 3.888 -9.578 1.00 0.00 N ATOM 526 CA ASP A 39 3.175 4.981 -9.309 1.00 0.00 C ATOM 527 C ASP A 39 1.781 4.651 -9.833 1.00 0.00 C ATOM 528 O ASP A 39 0.784 4.857 -9.142 1.00 0.00 O ATOM 529 CB ASP A 39 3.679 6.276 -9.949 1.00 0.00 C ATOM 530 CG ASP A 39 2.573 7.291 -10.152 1.00 0.00 C ATOM 531 OD1 ASP A 39 1.712 7.418 -9.256 1.00 0.00 O ATOM 532 OD2 ASP A 39 2.566 7.959 -11.208 1.00 0.00 O ATOM 0 H ASP A 39 4.962 4.171 -10.050 1.00 0.00 H new ATOM 0 HA ASP A 39 3.116 5.117 -8.229 1.00 0.00 H new ATOM 0 HB2 ASP A 39 4.455 6.710 -9.319 1.00 0.00 H new ATOM 0 HB3 ASP A 39 4.139 6.047 -10.910 1.00 0.00 H new ATOM 537 N GLN A 40 1.720 4.139 -11.058 1.00 0.00 N ATOM 538 CA GLN A 40 0.447 3.782 -11.674 1.00 0.00 C ATOM 539 C GLN A 40 -0.318 2.789 -10.807 1.00 0.00 C ATOM 540 O GLN A 40 -1.538 2.658 -10.922 1.00 0.00 O ATOM 541 CB GLN A 40 0.678 3.190 -13.066 1.00 0.00 C ATOM 542 CG GLN A 40 -0.605 2.936 -13.840 1.00 0.00 C ATOM 543 CD GLN A 40 -1.240 4.213 -14.352 1.00 0.00 C ATOM 544 OE1 GLN A 40 -0.662 4.919 -15.179 1.00 0.00 O ATOM 545 NE2 GLN A 40 -2.435 4.518 -13.862 1.00 0.00 N ATOM 0 H GLN A 40 2.536 3.962 -11.643 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.150 4.689 -11.767 1.00 0.00 H new ATOM 0 HB2 GLN A 40 1.310 3.868 -13.640 1.00 0.00 H new ATOM 0 HB3 GLN A 40 1.224 2.252 -12.967 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -0.392 2.277 -14.682 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -1.315 2.414 -13.198 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.878 3.904 -13.178 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -2.911 5.366 -14.169 1.00 0.00 H new ATOM 554 N LEU A 41 0.404 2.090 -9.938 1.00 0.00 N ATOM 555 CA LEU A 41 -0.206 1.107 -9.050 1.00 0.00 C ATOM 556 C LEU A 41 -0.832 1.785 -7.835 1.00 0.00 C ATOM 557 O LEU A 41 -2.025 1.632 -7.571 1.00 0.00 O ATOM 558 CB LEU A 41 0.836 0.084 -8.596 1.00 0.00 C ATOM 559 CG LEU A 41 0.298 -1.129 -7.836 1.00 0.00 C ATOM 560 CD1 LEU A 41 -0.605 -1.963 -8.731 1.00 0.00 C ATOM 561 CD2 LEU A 41 1.444 -1.972 -7.297 1.00 0.00 C ATOM 0 H LEU A 41 1.414 2.186 -9.830 1.00 0.00 H new ATOM 0 HA LEU A 41 -0.993 0.594 -9.603 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.374 -0.272 -9.475 1.00 0.00 H new ATOM 0 HB3 LEU A 41 1.563 0.592 -7.962 1.00 0.00 H new ATOM 0 HG LEU A 41 -0.292 -0.772 -6.992 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.978 -2.822 -8.173 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.445 -1.356 -9.067 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.040 -2.310 -9.596 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.042 -2.831 -6.759 1.00 0.00 H new ATOM 0 HD22 LEU A 41 2.061 -2.319 -8.126 1.00 0.00 H new ATOM 0 HD23 LEU A 41 2.051 -1.371 -6.620 1.00 0.00 H new ATOM 573 N MET A 42 -0.019 2.537 -7.100 1.00 0.00 N ATOM 574 CA MET A 42 -0.494 3.242 -5.914 1.00 0.00 C ATOM 575 C MET A 42 -1.577 4.253 -6.280 1.00 0.00 C ATOM 576 O MET A 42 -2.600 4.353 -5.603 1.00 0.00 O ATOM 577 CB MET A 42 0.667 3.951 -5.216 1.00 0.00 C ATOM 578 CG MET A 42 1.625 3.001 -4.515 1.00 0.00 C ATOM 579 SD MET A 42 0.808 1.982 -3.273 1.00 0.00 S ATOM 580 CE MET A 42 0.645 0.434 -4.160 1.00 0.00 C ATOM 0 H MET A 42 0.971 2.674 -7.304 1.00 0.00 H new ATOM 0 HA MET A 42 -0.923 2.507 -5.233 1.00 0.00 H new ATOM 0 HB2 MET A 42 1.220 4.535 -5.951 1.00 0.00 H new ATOM 0 HB3 MET A 42 0.267 4.655 -4.486 1.00 0.00 H new ATOM 0 HG2 MET A 42 2.097 2.355 -5.256 1.00 0.00 H new ATOM 0 HG3 MET A 42 2.420 3.577 -4.041 1.00 0.00 H new ATOM 0 HE1 MET A 42 0.408 -0.365 -3.457 1.00 0.00 H new ATOM 0 HE2 MET A 42 -0.155 0.519 -4.896 1.00 0.00 H new ATOM 0 HE3 MET A 42 1.582 0.205 -4.667 1.00 0.00 H new ATOM 590 N ARG A 43 -1.342 5.001 -7.354 1.00 0.00 N ATOM 591 CA ARG A 43 -2.296 6.005 -7.808 1.00 0.00 C ATOM 592 C ARG A 43 -3.659 5.376 -8.083 1.00 0.00 C ATOM 593 O ARG A 43 -4.691 5.904 -7.670 1.00 0.00 O ATOM 594 CB ARG A 43 -1.779 6.697 -9.071 1.00 0.00 C ATOM 595 CG ARG A 43 -2.600 7.908 -9.482 1.00 0.00 C ATOM 596 CD ARG A 43 -3.614 7.554 -10.559 1.00 0.00 C ATOM 597 NE ARG A 43 -4.626 8.594 -10.722 1.00 0.00 N ATOM 598 CZ ARG A 43 -4.377 9.782 -11.262 1.00 0.00 C ATOM 599 NH1 ARG A 43 -3.158 10.078 -11.689 1.00 0.00 N ATOM 600 NH2 ARG A 43 -5.351 10.677 -11.376 1.00 0.00 N ATOM 0 H ARG A 43 -0.500 4.930 -7.925 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.409 6.745 -7.016 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -0.747 7.007 -8.908 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.771 5.979 -9.891 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.118 8.310 -8.611 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.937 8.691 -9.849 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.097 7.399 -11.506 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.100 6.612 -10.304 1.00 0.00 H new ATOM 0 HE ARG A 43 -5.575 8.398 -10.404 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -2.407 9.393 -11.604 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -2.970 10.991 -12.103 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -6.291 10.453 -11.049 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -5.160 11.589 -11.791 1.00 0.00 H new ATOM 614 N GLN A 44 -3.653 4.246 -8.783 1.00 0.00 N ATOM 615 CA GLN A 44 -4.889 3.546 -9.113 1.00 0.00 C ATOM 616 C GLN A 44 -5.497 2.900 -7.873 1.00 0.00 C ATOM 617 O GLN A 44 -6.711 2.950 -7.664 1.00 0.00 O ATOM 618 CB GLN A 44 -4.628 2.482 -10.180 1.00 0.00 C ATOM 619 CG GLN A 44 -5.818 2.229 -11.091 1.00 0.00 C ATOM 620 CD GLN A 44 -5.515 1.218 -12.180 1.00 0.00 C ATOM 621 OE1 GLN A 44 -4.544 1.362 -12.925 1.00 0.00 O ATOM 622 NE2 GLN A 44 -6.345 0.187 -12.279 1.00 0.00 N ATOM 0 H GLN A 44 -2.807 3.796 -9.132 1.00 0.00 H new ATOM 0 HA GLN A 44 -5.597 4.277 -9.504 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -3.776 2.789 -10.786 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -4.351 1.548 -9.690 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -6.658 1.874 -10.494 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -6.127 3.169 -11.549 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -7.137 0.107 -11.641 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.191 -0.525 -12.993 1.00 0.00 H new ATOM 631 N THR A 45 -4.647 2.294 -7.050 1.00 0.00 N ATOM 632 CA THR A 45 -5.101 1.637 -5.831 1.00 0.00 C ATOM 633 C THR A 45 -5.755 2.633 -4.879 1.00 0.00 C ATOM 634 O THR A 45 -6.750 2.321 -4.225 1.00 0.00 O ATOM 635 CB THR A 45 -3.937 0.938 -5.102 1.00 0.00 C ATOM 636 OG1 THR A 45 -3.496 -0.196 -5.858 1.00 0.00 O ATOM 637 CG2 THR A 45 -4.359 0.492 -3.711 1.00 0.00 C ATOM 0 H THR A 45 -3.640 2.245 -7.206 1.00 0.00 H new ATOM 0 HA THR A 45 -5.835 0.889 -6.131 1.00 0.00 H new ATOM 0 HB THR A 45 -3.118 1.651 -5.005 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.907 0.103 -6.582 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.521 0.001 -3.216 1.00 0.00 H new ATOM 0 HG22 THR A 45 -4.667 1.360 -3.128 1.00 0.00 H new ATOM 0 HG23 THR A 45 -5.193 -0.206 -3.790 1.00 0.00 H new ATOM 645 N PHE A 46 -5.191 3.833 -4.808 1.00 0.00 N ATOM 646 CA PHE A 46 -5.719 4.876 -3.936 1.00 0.00 C ATOM 647 C PHE A 46 -6.662 5.799 -4.702 1.00 0.00 C ATOM 648 O PHE A 46 -7.452 6.531 -4.105 1.00 0.00 O ATOM 649 CB PHE A 46 -4.575 5.689 -3.326 1.00 0.00 C ATOM 650 CG PHE A 46 -3.740 4.910 -2.351 1.00 0.00 C ATOM 651 CD1 PHE A 46 -4.320 4.314 -1.242 1.00 0.00 C ATOM 652 CD2 PHE A 46 -2.373 4.775 -2.541 1.00 0.00 C ATOM 653 CE1 PHE A 46 -3.554 3.596 -0.343 1.00 0.00 C ATOM 654 CE2 PHE A 46 -1.604 4.058 -1.645 1.00 0.00 C ATOM 655 CZ PHE A 46 -2.194 3.469 -0.545 1.00 0.00 C ATOM 0 H PHE A 46 -4.368 4.108 -5.344 1.00 0.00 H new ATOM 0 HA PHE A 46 -6.280 4.395 -3.135 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -3.935 6.058 -4.127 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -4.989 6.562 -2.821 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.383 4.412 -1.078 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -1.905 5.235 -3.398 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.019 3.135 0.516 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -0.541 3.958 -1.805 1.00 0.00 H new ATOM 0 HZ PHE A 46 -1.593 2.910 0.157 1.00 0.00 H new ATOM 665 N SER A 47 -6.572 5.760 -6.027 1.00 0.00 N ATOM 666 CA SER A 47 -7.413 6.595 -6.876 1.00 0.00 C ATOM 667 C SER A 47 -8.834 6.672 -6.327 1.00 0.00 C ATOM 668 O SER A 47 -9.342 7.743 -5.997 1.00 0.00 O ATOM 669 CB SER A 47 -7.436 6.048 -8.305 1.00 0.00 C ATOM 670 OG SER A 47 -8.735 6.137 -8.864 1.00 0.00 O ATOM 0 H SER A 47 -5.925 5.159 -6.536 1.00 0.00 H new ATOM 0 HA SER A 47 -6.991 7.600 -6.886 1.00 0.00 H new ATOM 0 HB2 SER A 47 -6.732 6.606 -8.923 1.00 0.00 H new ATOM 0 HB3 SER A 47 -7.107 5.009 -8.305 1.00 0.00 H new ATOM 0 HG SER A 47 -8.723 5.783 -9.778 1.00 0.00 H new ATOM 676 N PRO A 48 -9.491 5.507 -6.224 1.00 0.00 N ATOM 677 CA PRO A 48 -10.862 5.414 -5.713 1.00 0.00 C ATOM 678 C PRO A 48 -10.946 5.704 -4.219 1.00 0.00 C ATOM 679 O PRO A 48 -11.806 6.463 -3.771 1.00 0.00 O ATOM 680 CB PRO A 48 -11.249 3.960 -5.999 1.00 0.00 C ATOM 681 CG PRO A 48 -9.954 3.225 -6.039 1.00 0.00 C ATOM 682 CD PRO A 48 -8.947 4.191 -6.598 1.00 0.00 C ATOM 0 HA PRO A 48 -11.521 6.145 -6.181 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -11.905 3.565 -5.223 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -11.784 3.871 -6.944 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -9.664 2.892 -5.043 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -10.030 2.335 -6.664 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -7.957 4.030 -6.172 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -8.850 4.089 -7.679 1.00 0.00 H new ATOM 690 N PHE A 49 -10.046 5.097 -3.452 1.00 0.00 N ATOM 691 CA PHE A 49 -10.019 5.290 -2.007 1.00 0.00 C ATOM 692 C PHE A 49 -10.098 6.773 -1.655 1.00 0.00 C ATOM 693 O PHE A 49 -10.441 7.138 -0.532 1.00 0.00 O ATOM 694 CB PHE A 49 -8.747 4.680 -1.413 1.00 0.00 C ATOM 695 CG PHE A 49 -8.904 3.242 -1.009 1.00 0.00 C ATOM 696 CD1 PHE A 49 -9.948 2.850 -0.188 1.00 0.00 C ATOM 697 CD2 PHE A 49 -8.007 2.283 -1.450 1.00 0.00 C ATOM 698 CE1 PHE A 49 -10.096 1.527 0.186 1.00 0.00 C ATOM 699 CE2 PHE A 49 -8.149 0.959 -1.080 1.00 0.00 C ATOM 700 CZ PHE A 49 -9.195 0.581 -0.260 1.00 0.00 C ATOM 0 H PHE A 49 -9.326 4.468 -3.807 1.00 0.00 H new ATOM 0 HA PHE A 49 -10.887 4.787 -1.582 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -7.941 4.758 -2.143 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -8.446 5.263 -0.542 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -10.655 3.586 0.164 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -7.187 2.573 -2.090 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -10.915 1.234 0.826 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -7.443 0.221 -1.431 1.00 0.00 H new ATOM 0 HZ PHE A 49 -9.307 -0.453 0.031 1.00 0.00 H new ATOM 710 N GLY A 50 -9.775 7.623 -2.625 1.00 0.00 N ATOM 711 CA GLY A 50 -9.815 9.056 -2.398 1.00 0.00 C ATOM 712 C GLY A 50 -8.797 9.803 -3.237 1.00 0.00 C ATOM 713 O GLY A 50 -7.980 9.191 -3.924 1.00 0.00 O ATOM 0 H GLY A 50 -9.487 7.345 -3.563 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -10.813 9.429 -2.626 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -9.632 9.259 -1.343 1.00 0.00 H new ATOM 717 N GLN A 51 -8.846 11.131 -3.180 1.00 0.00 N ATOM 718 CA GLN A 51 -7.923 11.962 -3.943 1.00 0.00 C ATOM 719 C GLN A 51 -6.531 11.941 -3.320 1.00 0.00 C ATOM 720 O GLN A 51 -6.386 11.800 -2.105 1.00 0.00 O ATOM 721 CB GLN A 51 -8.440 13.400 -4.018 1.00 0.00 C ATOM 722 CG GLN A 51 -8.188 14.068 -5.359 1.00 0.00 C ATOM 723 CD GLN A 51 -9.238 15.106 -5.700 1.00 0.00 C ATOM 724 OE1 GLN A 51 -8.924 16.280 -5.903 1.00 0.00 O ATOM 725 NE2 GLN A 51 -10.494 14.681 -5.765 1.00 0.00 N ATOM 0 H GLN A 51 -9.515 11.653 -2.614 1.00 0.00 H new ATOM 0 HA GLN A 51 -7.856 11.555 -4.952 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -9.511 13.403 -3.816 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -7.966 13.989 -3.233 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -7.206 14.541 -5.346 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -8.166 13.309 -6.141 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -10.710 13.700 -5.590 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -11.243 15.336 -5.990 1.00 0.00 H new ATOM 734 N ILE A 52 -5.510 12.082 -4.159 1.00 0.00 N ATOM 735 CA ILE A 52 -4.131 12.080 -3.689 1.00 0.00 C ATOM 736 C ILE A 52 -3.433 13.393 -4.029 1.00 0.00 C ATOM 737 O ILE A 52 -3.824 14.092 -4.962 1.00 0.00 O ATOM 738 CB ILE A 52 -3.330 10.913 -4.298 1.00 0.00 C ATOM 739 CG1 ILE A 52 -4.129 9.613 -4.201 1.00 0.00 C ATOM 740 CG2 ILE A 52 -1.988 10.769 -3.596 1.00 0.00 C ATOM 741 CD1 ILE A 52 -3.829 8.636 -5.316 1.00 0.00 C ATOM 0 H ILE A 52 -5.612 12.199 -5.167 1.00 0.00 H new ATOM 0 HA ILE A 52 -4.167 11.959 -2.606 1.00 0.00 H new ATOM 0 HB ILE A 52 -3.147 11.128 -5.351 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -3.917 9.136 -3.244 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -5.193 9.848 -4.211 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -1.434 9.941 -4.037 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.417 11.690 -3.711 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -2.151 10.573 -2.536 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -4.431 7.737 -5.184 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -4.068 9.095 -6.276 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -2.772 8.371 -5.293 1.00 0.00 H new ATOM 753 N MET A 53 -2.394 13.719 -3.266 1.00 0.00 N ATOM 754 CA MET A 53 -1.639 14.947 -3.489 1.00 0.00 C ATOM 755 C MET A 53 -0.240 14.637 -4.012 1.00 0.00 C ATOM 756 O MET A 53 0.270 15.331 -4.891 1.00 0.00 O ATOM 757 CB MET A 53 -1.544 15.755 -2.193 1.00 0.00 C ATOM 758 CG MET A 53 -2.896 16.148 -1.621 1.00 0.00 C ATOM 759 SD MET A 53 -3.596 17.599 -2.430 1.00 0.00 S ATOM 760 CE MET A 53 -4.777 16.834 -3.537 1.00 0.00 C ATOM 0 H MET A 53 -2.056 13.151 -2.489 1.00 0.00 H new ATOM 0 HA MET A 53 -2.166 15.537 -4.239 1.00 0.00 H new ATOM 0 HB2 MET A 53 -1.000 15.172 -1.450 1.00 0.00 H new ATOM 0 HB3 MET A 53 -0.961 16.657 -2.379 1.00 0.00 H new ATOM 0 HG2 MET A 53 -3.587 15.311 -1.723 1.00 0.00 H new ATOM 0 HG3 MET A 53 -2.791 16.346 -0.554 1.00 0.00 H new ATOM 0 HE1 MET A 53 -5.572 17.544 -3.768 1.00 0.00 H new ATOM 0 HE2 MET A 53 -4.274 16.539 -4.458 1.00 0.00 H new ATOM 0 HE3 MET A 53 -5.205 15.953 -3.060 1.00 0.00 H new ATOM 770 N GLU A 54 0.373 13.592 -3.467 1.00 0.00 N ATOM 771 CA GLU A 54 1.714 13.193 -3.880 1.00 0.00 C ATOM 772 C GLU A 54 1.945 11.707 -3.614 1.00 0.00 C ATOM 773 O GLU A 54 1.452 11.159 -2.629 1.00 0.00 O ATOM 774 CB GLU A 54 2.767 14.024 -3.144 1.00 0.00 C ATOM 775 CG GLU A 54 4.056 14.203 -3.928 1.00 0.00 C ATOM 776 CD GLU A 54 4.368 15.660 -4.213 1.00 0.00 C ATOM 777 OE1 GLU A 54 3.712 16.242 -5.101 1.00 0.00 O ATOM 778 OE2 GLU A 54 5.266 16.216 -3.548 1.00 0.00 O ATOM 0 H GLU A 54 -0.036 13.006 -2.739 1.00 0.00 H new ATOM 0 HA GLU A 54 1.805 13.372 -4.951 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.350 15.005 -2.917 1.00 0.00 H new ATOM 0 HB3 GLU A 54 2.994 13.546 -2.191 1.00 0.00 H new ATOM 0 HG2 GLU A 54 4.881 13.761 -3.369 1.00 0.00 H new ATOM 0 HG3 GLU A 54 3.982 13.660 -4.870 1.00 0.00 H new ATOM 785 N ILE A 55 2.698 11.065 -4.501 1.00 0.00 N ATOM 786 CA ILE A 55 2.994 9.644 -4.363 1.00 0.00 C ATOM 787 C ILE A 55 4.495 9.385 -4.452 1.00 0.00 C ATOM 788 O ILE A 55 5.180 9.938 -5.312 1.00 0.00 O ATOM 789 CB ILE A 55 2.277 8.812 -5.441 1.00 0.00 C ATOM 790 CG1 ILE A 55 0.760 8.973 -5.316 1.00 0.00 C ATOM 791 CG2 ILE A 55 2.669 7.346 -5.327 1.00 0.00 C ATOM 792 CD1 ILE A 55 -0.022 8.071 -6.245 1.00 0.00 C ATOM 0 H ILE A 55 3.114 11.505 -5.322 1.00 0.00 H new ATOM 0 HA ILE A 55 2.632 9.340 -3.381 1.00 0.00 H new ATOM 0 HB ILE A 55 2.583 9.175 -6.422 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.464 8.766 -4.288 1.00 0.00 H new ATOM 0 HG13 ILE A 55 0.495 10.010 -5.521 1.00 0.00 H new ATOM 0 HG21 ILE A 55 2.154 6.771 -6.096 1.00 0.00 H new ATOM 0 HG22 ILE A 55 3.746 7.246 -5.460 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.388 6.970 -4.343 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -1.089 8.239 -6.102 1.00 0.00 H new ATOM 0 HD12 ILE A 55 0.245 8.293 -7.278 1.00 0.00 H new ATOM 0 HD13 ILE A 55 0.214 7.030 -6.025 1.00 0.00 H new ATOM 804 N ARG A 56 4.997 8.540 -3.558 1.00 0.00 N ATOM 805 CA ARG A 56 6.417 8.207 -3.535 1.00 0.00 C ATOM 806 C ARG A 56 6.619 6.698 -3.438 1.00 0.00 C ATOM 807 O ARG A 56 6.434 6.103 -2.376 1.00 0.00 O ATOM 808 CB ARG A 56 7.106 8.901 -2.360 1.00 0.00 C ATOM 809 CG ARG A 56 8.238 9.827 -2.777 1.00 0.00 C ATOM 810 CD ARG A 56 9.277 9.093 -3.611 1.00 0.00 C ATOM 811 NE ARG A 56 9.103 9.336 -5.040 1.00 0.00 N ATOM 812 CZ ARG A 56 10.005 9.003 -5.957 1.00 0.00 C ATOM 813 NH1 ARG A 56 11.137 8.416 -5.597 1.00 0.00 N ATOM 814 NH2 ARG A 56 9.773 9.257 -7.240 1.00 0.00 N ATOM 0 H ARG A 56 4.442 8.073 -2.840 1.00 0.00 H new ATOM 0 HA ARG A 56 6.862 8.557 -4.466 1.00 0.00 H new ATOM 0 HB2 ARG A 56 6.365 9.475 -1.803 1.00 0.00 H new ATOM 0 HB3 ARG A 56 7.499 8.144 -1.681 1.00 0.00 H new ATOM 0 HG2 ARG A 56 7.835 10.663 -3.349 1.00 0.00 H new ATOM 0 HG3 ARG A 56 8.712 10.247 -1.890 1.00 0.00 H new ATOM 0 HD2 ARG A 56 10.275 9.410 -3.308 1.00 0.00 H new ATOM 0 HD3 ARG A 56 9.210 8.023 -3.414 1.00 0.00 H new ATOM 0 HE ARG A 56 8.242 9.786 -5.351 1.00 0.00 H new ATOM 0 HH11 ARG A 56 11.318 8.218 -4.613 1.00 0.00 H new ATOM 0 HH12 ARG A 56 11.827 8.162 -6.304 1.00 0.00 H new ATOM 0 HH21 ARG A 56 8.902 9.708 -7.521 1.00 0.00 H new ATOM 0 HH22 ARG A 56 10.466 9.001 -7.944 1.00 0.00 H new ATOM 828 N VAL A 57 7.000 6.084 -4.553 1.00 0.00 N ATOM 829 CA VAL A 57 7.229 4.645 -4.595 1.00 0.00 C ATOM 830 C VAL A 57 8.704 4.317 -4.392 1.00 0.00 C ATOM 831 O VAL A 57 9.572 4.870 -5.067 1.00 0.00 O ATOM 832 CB VAL A 57 6.758 4.040 -5.930 1.00 0.00 C ATOM 833 CG1 VAL A 57 5.377 4.563 -6.297 1.00 0.00 C ATOM 834 CG2 VAL A 57 7.761 4.340 -7.034 1.00 0.00 C ATOM 0 H VAL A 57 7.157 6.561 -5.441 1.00 0.00 H new ATOM 0 HA VAL A 57 6.648 4.208 -3.783 1.00 0.00 H new ATOM 0 HB VAL A 57 6.691 2.958 -5.815 1.00 0.00 H new ATOM 0 HG11 VAL A 57 5.061 4.124 -7.243 1.00 0.00 H new ATOM 0 HG12 VAL A 57 4.666 4.292 -5.516 1.00 0.00 H new ATOM 0 HG13 VAL A 57 5.413 5.648 -6.394 1.00 0.00 H new ATOM 0 HG21 VAL A 57 7.412 3.905 -7.971 1.00 0.00 H new ATOM 0 HG22 VAL A 57 7.862 5.419 -7.150 1.00 0.00 H new ATOM 0 HG23 VAL A 57 8.729 3.911 -6.773 1.00 0.00 H new ATOM 844 N PHE A 58 8.980 3.411 -3.459 1.00 0.00 N ATOM 845 CA PHE A 58 10.351 3.009 -3.167 1.00 0.00 C ATOM 846 C PHE A 58 10.543 1.515 -3.414 1.00 0.00 C ATOM 847 O PHE A 58 10.474 0.695 -2.498 1.00 0.00 O ATOM 848 CB PHE A 58 10.707 3.348 -1.719 1.00 0.00 C ATOM 849 CG PHE A 58 11.038 4.798 -1.506 1.00 0.00 C ATOM 850 CD1 PHE A 58 12.338 5.253 -1.650 1.00 0.00 C ATOM 851 CD2 PHE A 58 10.047 5.704 -1.161 1.00 0.00 C ATOM 852 CE1 PHE A 58 12.645 6.587 -1.456 1.00 0.00 C ATOM 853 CE2 PHE A 58 10.350 7.038 -0.965 1.00 0.00 C ATOM 854 CZ PHE A 58 11.650 7.481 -1.111 1.00 0.00 C ATOM 0 H PHE A 58 8.273 2.942 -2.893 1.00 0.00 H new ATOM 0 HA PHE A 58 11.015 3.558 -3.835 1.00 0.00 H new ATOM 0 HB2 PHE A 58 9.871 3.076 -1.075 1.00 0.00 H new ATOM 0 HB3 PHE A 58 11.558 2.740 -1.411 1.00 0.00 H new ATOM 0 HD1 PHE A 58 13.121 4.558 -1.917 1.00 0.00 H new ATOM 0 HD2 PHE A 58 9.029 5.364 -1.044 1.00 0.00 H new ATOM 0 HE1 PHE A 58 13.662 6.930 -1.574 1.00 0.00 H new ATOM 0 HE2 PHE A 58 9.569 7.735 -0.697 1.00 0.00 H new ATOM 0 HZ PHE A 58 11.888 8.523 -0.956 1.00 0.00 H new ATOM 864 N PRO A 59 10.791 1.153 -4.681 1.00 0.00 N ATOM 865 CA PRO A 59 10.999 -0.243 -5.080 1.00 0.00 C ATOM 866 C PRO A 59 12.317 -0.804 -4.558 1.00 0.00 C ATOM 867 O PRO A 59 12.621 -1.980 -4.752 1.00 0.00 O ATOM 868 CB PRO A 59 11.013 -0.178 -6.609 1.00 0.00 C ATOM 869 CG PRO A 59 11.441 1.214 -6.924 1.00 0.00 C ATOM 870 CD PRO A 59 10.889 2.077 -5.824 1.00 0.00 C ATOM 0 HA PRO A 59 10.230 -0.901 -4.676 1.00 0.00 H new ATOM 0 HB2 PRO A 59 11.703 -0.909 -7.030 1.00 0.00 H new ATOM 0 HB3 PRO A 59 10.028 -0.393 -7.024 1.00 0.00 H new ATOM 0 HG2 PRO A 59 12.528 1.287 -6.969 1.00 0.00 H new ATOM 0 HG3 PRO A 59 11.060 1.529 -7.895 1.00 0.00 H new ATOM 0 HD2 PRO A 59 11.547 2.918 -5.605 1.00 0.00 H new ATOM 0 HD3 PRO A 59 9.917 2.493 -6.089 1.00 0.00 H new ATOM 878 N GLU A 60 13.096 0.045 -3.894 1.00 0.00 N ATOM 879 CA GLU A 60 14.381 -0.369 -3.345 1.00 0.00 C ATOM 880 C GLU A 60 14.224 -0.881 -1.916 1.00 0.00 C ATOM 881 O GLU A 60 14.883 -1.839 -1.511 1.00 0.00 O ATOM 882 CB GLU A 60 15.372 0.798 -3.374 1.00 0.00 C ATOM 883 CG GLU A 60 16.764 0.426 -2.893 1.00 0.00 C ATOM 884 CD GLU A 60 17.319 -0.797 -3.600 1.00 0.00 C ATOM 885 OE1 GLU A 60 17.069 -1.923 -3.122 1.00 0.00 O ATOM 886 OE2 GLU A 60 18.000 -0.627 -4.633 1.00 0.00 O ATOM 0 H GLU A 60 12.859 1.022 -3.724 1.00 0.00 H new ATOM 0 HA GLU A 60 14.766 -1.180 -3.962 1.00 0.00 H new ATOM 0 HB2 GLU A 60 15.439 1.182 -4.392 1.00 0.00 H new ATOM 0 HB3 GLU A 60 14.986 1.607 -2.753 1.00 0.00 H new ATOM 0 HG2 GLU A 60 17.436 1.269 -3.052 1.00 0.00 H new ATOM 0 HG3 GLU A 60 16.735 0.239 -1.820 1.00 0.00 H new ATOM 893 N LYS A 61 13.345 -0.236 -1.156 1.00 0.00 N ATOM 894 CA LYS A 61 13.099 -0.624 0.227 1.00 0.00 C ATOM 895 C LYS A 61 11.862 -1.511 0.331 1.00 0.00 C ATOM 896 O LYS A 61 11.794 -2.402 1.177 1.00 0.00 O ATOM 897 CB LYS A 61 12.923 0.618 1.104 1.00 0.00 C ATOM 898 CG LYS A 61 14.227 1.332 1.415 1.00 0.00 C ATOM 899 CD LYS A 61 14.677 2.201 0.252 1.00 0.00 C ATOM 900 CE LYS A 61 14.863 3.649 0.679 1.00 0.00 C ATOM 901 NZ LYS A 61 16.056 4.268 0.037 1.00 0.00 N ATOM 0 H LYS A 61 12.791 0.559 -1.476 1.00 0.00 H new ATOM 0 HA LYS A 61 13.962 -1.190 0.578 1.00 0.00 H new ATOM 0 HB2 LYS A 61 12.248 1.313 0.604 1.00 0.00 H new ATOM 0 HB3 LYS A 61 12.445 0.327 2.040 1.00 0.00 H new ATOM 0 HG2 LYS A 61 14.102 1.949 2.305 1.00 0.00 H new ATOM 0 HG3 LYS A 61 15.000 0.598 1.642 1.00 0.00 H new ATOM 0 HD2 LYS A 61 15.614 1.816 -0.150 1.00 0.00 H new ATOM 0 HD3 LYS A 61 13.940 2.148 -0.550 1.00 0.00 H new ATOM 0 HE2 LYS A 61 13.973 4.221 0.419 1.00 0.00 H new ATOM 0 HE3 LYS A 61 14.968 3.697 1.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 16.148 5.254 0.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 16.909 3.737 0.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 15.945 4.245 -0.997 1.00 0.00 H new ATOM 915 N GLY A 62 10.887 -1.263 -0.537 1.00 0.00 N ATOM 916 CA GLY A 62 9.666 -2.049 -0.526 1.00 0.00 C ATOM 917 C GLY A 62 8.516 -1.325 0.144 1.00 0.00 C ATOM 918 O GLY A 62 7.653 -1.951 0.760 1.00 0.00 O ATOM 0 H GLY A 62 10.920 -0.532 -1.248 1.00 0.00 H new ATOM 0 HA2 GLY A 62 9.388 -2.296 -1.550 1.00 0.00 H new ATOM 0 HA3 GLY A 62 9.849 -2.991 -0.009 1.00 0.00 H new ATOM 922 N TYR A 63 8.503 -0.002 0.027 1.00 0.00 N ATOM 923 CA TYR A 63 7.452 0.809 0.630 1.00 0.00 C ATOM 924 C TYR A 63 7.100 1.996 -0.262 1.00 0.00 C ATOM 925 O TYR A 63 7.806 2.294 -1.224 1.00 0.00 O ATOM 926 CB TYR A 63 7.890 1.305 2.010 1.00 0.00 C ATOM 927 CG TYR A 63 8.909 2.421 1.956 1.00 0.00 C ATOM 928 CD1 TYR A 63 8.510 3.746 1.828 1.00 0.00 C ATOM 929 CD2 TYR A 63 10.270 2.151 2.031 1.00 0.00 C ATOM 930 CE1 TYR A 63 9.437 4.769 1.779 1.00 0.00 C ATOM 931 CE2 TYR A 63 11.203 3.168 1.983 1.00 0.00 C ATOM 932 CZ TYR A 63 10.782 4.476 1.856 1.00 0.00 C ATOM 933 OH TYR A 63 11.709 5.491 1.807 1.00 0.00 O ATOM 0 H TYR A 63 9.209 0.532 -0.480 1.00 0.00 H new ATOM 0 HA TYR A 63 6.565 0.185 0.740 1.00 0.00 H new ATOM 0 HB2 TYR A 63 7.013 1.651 2.558 1.00 0.00 H new ATOM 0 HB3 TYR A 63 8.308 0.469 2.572 1.00 0.00 H new ATOM 0 HD1 TYR A 63 7.457 3.980 1.766 1.00 0.00 H new ATOM 0 HD2 TYR A 63 10.604 1.129 2.128 1.00 0.00 H new ATOM 0 HE1 TYR A 63 9.110 5.794 1.681 1.00 0.00 H new ATOM 0 HE2 TYR A 63 12.257 2.941 2.045 1.00 0.00 H new ATOM 0 HH TYR A 63 11.551 6.040 1.011 1.00 0.00 H new ATOM 943 N SER A 64 6.001 2.668 0.068 1.00 0.00 N ATOM 944 CA SER A 64 5.552 3.821 -0.704 1.00 0.00 C ATOM 945 C SER A 64 4.916 4.869 0.205 1.00 0.00 C ATOM 946 O SER A 64 4.580 4.587 1.356 1.00 0.00 O ATOM 947 CB SER A 64 4.552 3.385 -1.776 1.00 0.00 C ATOM 948 OG SER A 64 3.911 4.505 -2.363 1.00 0.00 O ATOM 0 H SER A 64 5.406 2.434 0.863 1.00 0.00 H new ATOM 0 HA SER A 64 6.422 4.265 -1.188 1.00 0.00 H new ATOM 0 HB2 SER A 64 5.067 2.812 -2.547 1.00 0.00 H new ATOM 0 HB3 SER A 64 3.805 2.725 -1.334 1.00 0.00 H new ATOM 0 HG SER A 64 2.971 4.526 -2.086 1.00 0.00 H new ATOM 954 N PHE A 65 4.752 6.078 -0.321 1.00 0.00 N ATOM 955 CA PHE A 65 4.158 7.170 0.441 1.00 0.00 C ATOM 956 C PHE A 65 2.985 7.785 -0.315 1.00 0.00 C ATOM 957 O PHE A 65 3.098 8.120 -1.495 1.00 0.00 O ATOM 958 CB PHE A 65 5.207 8.243 0.741 1.00 0.00 C ATOM 959 CG PHE A 65 5.959 8.006 2.018 1.00 0.00 C ATOM 960 CD1 PHE A 65 5.282 7.738 3.197 1.00 0.00 C ATOM 961 CD2 PHE A 65 7.344 8.052 2.041 1.00 0.00 C ATOM 962 CE1 PHE A 65 5.972 7.520 4.374 1.00 0.00 C ATOM 963 CE2 PHE A 65 8.040 7.834 3.216 1.00 0.00 C ATOM 964 CZ PHE A 65 7.353 7.569 4.384 1.00 0.00 C ATOM 0 H PHE A 65 5.022 6.326 -1.273 1.00 0.00 H new ATOM 0 HA PHE A 65 3.788 6.763 1.382 1.00 0.00 H new ATOM 0 HB2 PHE A 65 5.916 8.288 -0.086 1.00 0.00 H new ATOM 0 HB3 PHE A 65 4.716 9.215 0.793 1.00 0.00 H new ATOM 0 HD1 PHE A 65 4.203 7.699 3.196 1.00 0.00 H new ATOM 0 HD2 PHE A 65 7.886 8.261 1.131 1.00 0.00 H new ATOM 0 HE1 PHE A 65 5.432 7.311 5.286 1.00 0.00 H new ATOM 0 HE2 PHE A 65 9.119 7.871 3.220 1.00 0.00 H new ATOM 0 HZ PHE A 65 7.894 7.400 5.304 1.00 0.00 H new ATOM 974 N VAL A 66 1.856 7.931 0.372 1.00 0.00 N ATOM 975 CA VAL A 66 0.661 8.507 -0.234 1.00 0.00 C ATOM 976 C VAL A 66 -0.039 9.458 0.730 1.00 0.00 C ATOM 977 O VAL A 66 -0.649 9.029 1.710 1.00 0.00 O ATOM 978 CB VAL A 66 -0.331 7.411 -0.669 1.00 0.00 C ATOM 979 CG1 VAL A 66 -1.515 8.024 -1.399 1.00 0.00 C ATOM 980 CG2 VAL A 66 0.367 6.377 -1.538 1.00 0.00 C ATOM 0 H VAL A 66 1.744 7.658 1.348 1.00 0.00 H new ATOM 0 HA VAL A 66 0.987 9.061 -1.114 1.00 0.00 H new ATOM 0 HB VAL A 66 -0.706 6.908 0.222 1.00 0.00 H new ATOM 0 HG11 VAL A 66 -2.205 7.236 -1.699 1.00 0.00 H new ATOM 0 HG12 VAL A 66 -2.028 8.723 -0.738 1.00 0.00 H new ATOM 0 HG13 VAL A 66 -1.162 8.553 -2.284 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -0.348 5.610 -1.836 1.00 0.00 H new ATOM 0 HG22 VAL A 66 0.771 6.862 -2.427 1.00 0.00 H new ATOM 0 HG23 VAL A 66 1.179 5.917 -0.975 1.00 0.00 H new ATOM 990 N ARG A 67 0.051 10.753 0.445 1.00 0.00 N ATOM 991 CA ARG A 67 -0.574 11.767 1.286 1.00 0.00 C ATOM 992 C ARG A 67 -1.930 12.180 0.723 1.00 0.00 C ATOM 993 O ARG A 67 -2.042 12.554 -0.445 1.00 0.00 O ATOM 994 CB ARG A 67 0.335 12.991 1.407 1.00 0.00 C ATOM 995 CG ARG A 67 1.211 12.979 2.648 1.00 0.00 C ATOM 996 CD ARG A 67 2.633 12.547 2.322 1.00 0.00 C ATOM 997 NE ARG A 67 3.609 13.581 2.652 1.00 0.00 N ATOM 998 CZ ARG A 67 3.874 14.619 1.866 1.00 0.00 C ATOM 999 NH1 ARG A 67 3.238 14.760 0.711 1.00 0.00 N ATOM 1000 NH2 ARG A 67 4.776 15.520 2.236 1.00 0.00 N ATOM 0 H ARG A 67 0.551 11.125 -0.362 1.00 0.00 H new ATOM 0 HA ARG A 67 -0.727 11.338 2.276 1.00 0.00 H new ATOM 0 HB2 ARG A 67 0.971 13.049 0.524 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -0.280 13.891 1.416 1.00 0.00 H new ATOM 0 HG2 ARG A 67 1.225 13.973 3.095 1.00 0.00 H new ATOM 0 HG3 ARG A 67 0.785 12.303 3.389 1.00 0.00 H new ATOM 0 HD2 ARG A 67 2.870 11.636 2.872 1.00 0.00 H new ATOM 0 HD3 ARG A 67 2.704 12.307 1.261 1.00 0.00 H new ATOM 0 HE ARG A 67 4.115 13.502 3.534 1.00 0.00 H new ATOM 0 HH11 ARG A 67 2.543 14.071 0.424 1.00 0.00 H new ATOM 0 HH12 ARG A 67 3.444 15.558 0.110 1.00 0.00 H new ATOM 0 HH21 ARG A 67 5.266 15.416 3.124 1.00 0.00 H new ATOM 0 HH22 ARG A 67 4.979 16.316 1.632 1.00 0.00 H new ATOM 1014 N PHE A 68 -2.960 12.109 1.561 1.00 0.00 N ATOM 1015 CA PHE A 68 -4.310 12.474 1.146 1.00 0.00 C ATOM 1016 C PHE A 68 -4.646 13.897 1.581 1.00 0.00 C ATOM 1017 O PHE A 68 -4.111 14.399 2.571 1.00 0.00 O ATOM 1018 CB PHE A 68 -5.329 11.495 1.734 1.00 0.00 C ATOM 1019 CG PHE A 68 -5.416 10.198 0.982 1.00 0.00 C ATOM 1020 CD1 PHE A 68 -4.473 9.202 1.181 1.00 0.00 C ATOM 1021 CD2 PHE A 68 -6.441 9.974 0.077 1.00 0.00 C ATOM 1022 CE1 PHE A 68 -4.551 8.007 0.491 1.00 0.00 C ATOM 1023 CE2 PHE A 68 -6.524 8.781 -0.617 1.00 0.00 C ATOM 1024 CZ PHE A 68 -5.578 7.797 -0.409 1.00 0.00 C ATOM 0 H PHE A 68 -2.885 11.802 2.531 1.00 0.00 H new ATOM 0 HA PHE A 68 -4.355 12.425 0.058 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -5.065 11.288 2.771 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -6.311 11.967 1.743 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -3.668 9.361 1.883 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -7.184 10.740 -0.088 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -3.810 7.238 0.655 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -7.327 8.619 -1.320 1.00 0.00 H new ATOM 0 HZ PHE A 68 -5.641 6.864 -0.949 1.00 0.00 H new ATOM 1034 N SER A 69 -5.535 14.544 0.835 1.00 0.00 N ATOM 1035 CA SER A 69 -5.939 15.911 1.139 1.00 0.00 C ATOM 1036 C SER A 69 -6.775 15.959 2.414 1.00 0.00 C ATOM 1037 O SER A 69 -7.029 17.031 2.965 1.00 0.00 O ATOM 1038 CB SER A 69 -6.733 16.503 -0.028 1.00 0.00 C ATOM 1039 OG SER A 69 -7.243 17.783 0.300 1.00 0.00 O ATOM 0 H SER A 69 -5.990 14.143 0.015 1.00 0.00 H new ATOM 0 HA SER A 69 -5.038 16.504 1.293 1.00 0.00 H new ATOM 0 HB2 SER A 69 -6.093 16.577 -0.907 1.00 0.00 H new ATOM 0 HB3 SER A 69 -7.555 15.836 -0.288 1.00 0.00 H new ATOM 0 HG SER A 69 -7.323 17.864 1.273 1.00 0.00 H new ATOM 1045 N THR A 70 -7.203 14.789 2.878 1.00 0.00 N ATOM 1046 CA THR A 70 -8.012 14.696 4.087 1.00 0.00 C ATOM 1047 C THR A 70 -7.616 13.484 4.921 1.00 0.00 C ATOM 1048 O THR A 70 -6.839 12.637 4.476 1.00 0.00 O ATOM 1049 CB THR A 70 -9.513 14.605 3.752 1.00 0.00 C ATOM 1050 OG1 THR A 70 -9.751 13.513 2.856 1.00 0.00 O ATOM 1051 CG2 THR A 70 -10.007 15.900 3.124 1.00 0.00 C ATOM 0 H THR A 70 -7.003 13.892 2.435 1.00 0.00 H new ATOM 0 HA THR A 70 -7.829 15.604 4.661 1.00 0.00 H new ATOM 0 HB THR A 70 -10.060 14.438 4.680 1.00 0.00 H new ATOM 0 HG1 THR A 70 -10.708 13.462 2.650 1.00 0.00 H new ATOM 0 HG21 THR A 70 -11.069 15.812 2.896 1.00 0.00 H new ATOM 0 HG22 THR A 70 -9.852 16.724 3.820 1.00 0.00 H new ATOM 0 HG23 THR A 70 -9.454 16.093 2.205 1.00 0.00 H new ATOM 1059 N HIS A 71 -8.153 13.404 6.135 1.00 0.00 N ATOM 1060 CA HIS A 71 -7.855 12.294 7.032 1.00 0.00 C ATOM 1061 C HIS A 71 -8.798 11.122 6.778 1.00 0.00 C ATOM 1062 O HIS A 71 -8.398 9.962 6.864 1.00 0.00 O ATOM 1063 CB HIS A 71 -7.964 12.746 8.489 1.00 0.00 C ATOM 1064 CG HIS A 71 -7.192 11.884 9.441 1.00 0.00 C ATOM 1065 ND1 HIS A 71 -5.863 12.101 9.743 1.00 0.00 N ATOM 1066 CD2 HIS A 71 -7.569 10.803 10.162 1.00 0.00 C ATOM 1067 CE1 HIS A 71 -5.457 11.188 10.607 1.00 0.00 C ATOM 1068 NE2 HIS A 71 -6.472 10.388 10.878 1.00 0.00 N ATOM 0 H HIS A 71 -8.797 14.095 6.520 1.00 0.00 H new ATOM 0 HA HIS A 71 -6.835 11.964 6.837 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -7.608 13.773 8.570 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -9.014 12.749 8.783 1.00 0.00 H new ATOM 0 HD1 HIS A 71 -5.285 12.849 9.359 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -8.550 10.350 10.173 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -4.463 11.109 11.022 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -6.446 9.592 11.515 1.00 0.00 H new ATOM 1076 N GLU A 72 -10.051 11.435 6.465 1.00 0.00 N ATOM 1077 CA GLU A 72 -11.052 10.407 6.201 1.00 0.00 C ATOM 1078 C GLU A 72 -10.583 9.465 5.095 1.00 0.00 C ATOM 1079 O GLU A 72 -10.427 8.264 5.314 1.00 0.00 O ATOM 1080 CB GLU A 72 -12.384 11.049 5.809 1.00 0.00 C ATOM 1081 CG GLU A 72 -13.098 11.727 6.966 1.00 0.00 C ATOM 1082 CD GLU A 72 -14.568 11.364 7.038 1.00 0.00 C ATOM 1083 OE1 GLU A 72 -14.910 10.210 6.706 1.00 0.00 O ATOM 1084 OE2 GLU A 72 -15.375 12.233 7.428 1.00 0.00 O ATOM 0 H GLU A 72 -10.398 12.391 6.388 1.00 0.00 H new ATOM 0 HA GLU A 72 -11.192 9.828 7.114 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -12.206 11.783 5.023 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -13.037 10.284 5.389 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -12.613 11.448 7.901 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -12.999 12.808 6.866 1.00 0.00 H new ATOM 1091 N SER A 73 -10.363 10.019 3.907 1.00 0.00 N ATOM 1092 CA SER A 73 -9.917 9.228 2.766 1.00 0.00 C ATOM 1093 C SER A 73 -8.810 8.261 3.174 1.00 0.00 C ATOM 1094 O SER A 73 -8.895 7.060 2.920 1.00 0.00 O ATOM 1095 CB SER A 73 -9.422 10.145 1.646 1.00 0.00 C ATOM 1096 OG SER A 73 -10.491 10.552 0.809 1.00 0.00 O ATOM 0 H SER A 73 -10.486 11.012 3.710 1.00 0.00 H new ATOM 0 HA SER A 73 -10.766 8.648 2.403 1.00 0.00 H new ATOM 0 HB2 SER A 73 -8.939 11.022 2.077 1.00 0.00 H new ATOM 0 HB3 SER A 73 -8.669 9.626 1.053 1.00 0.00 H new ATOM 0 HG SER A 73 -10.148 11.138 0.103 1.00 0.00 H new ATOM 1102 N ALA A 74 -7.771 8.795 3.809 1.00 0.00 N ATOM 1103 CA ALA A 74 -6.647 7.980 4.254 1.00 0.00 C ATOM 1104 C ALA A 74 -7.123 6.806 5.103 1.00 0.00 C ATOM 1105 O ALA A 74 -6.873 5.648 4.772 1.00 0.00 O ATOM 1106 CB ALA A 74 -5.656 8.830 5.034 1.00 0.00 C ATOM 0 H ALA A 74 -7.685 9.788 4.027 1.00 0.00 H new ATOM 0 HA ALA A 74 -6.149 7.578 3.372 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -4.822 8.209 5.360 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -5.284 9.632 4.397 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -6.151 9.259 5.905 1.00 0.00 H new ATOM 1112 N ALA A 75 -7.808 7.114 6.199 1.00 0.00 N ATOM 1113 CA ALA A 75 -8.320 6.084 7.094 1.00 0.00 C ATOM 1114 C ALA A 75 -9.166 5.068 6.336 1.00 0.00 C ATOM 1115 O ALA A 75 -9.205 3.889 6.690 1.00 0.00 O ATOM 1116 CB ALA A 75 -9.131 6.716 8.217 1.00 0.00 C ATOM 0 H ALA A 75 -8.021 8.069 6.488 1.00 0.00 H new ATOM 0 HA ALA A 75 -7.469 5.558 7.526 1.00 0.00 H new ATOM 0 HB1 ALA A 75 -9.507 5.935 8.878 1.00 0.00 H new ATOM 0 HB2 ALA A 75 -8.497 7.397 8.784 1.00 0.00 H new ATOM 0 HB3 ALA A 75 -9.970 7.268 7.794 1.00 0.00 H new ATOM 1122 N HIS A 76 -9.844 5.531 5.291 1.00 0.00 N ATOM 1123 CA HIS A 76 -10.690 4.662 4.481 1.00 0.00 C ATOM 1124 C HIS A 76 -9.848 3.667 3.689 1.00 0.00 C ATOM 1125 O HIS A 76 -10.214 2.500 3.550 1.00 0.00 O ATOM 1126 CB HIS A 76 -11.548 5.493 3.528 1.00 0.00 C ATOM 1127 CG HIS A 76 -12.738 6.122 4.185 1.00 0.00 C ATOM 1128 ND1 HIS A 76 -13.669 5.401 4.903 1.00 0.00 N ATOM 1129 CD2 HIS A 76 -13.144 7.413 4.234 1.00 0.00 C ATOM 1130 CE1 HIS A 76 -14.598 6.220 5.363 1.00 0.00 C ATOM 1131 NE2 HIS A 76 -14.302 7.447 4.971 1.00 0.00 N ATOM 0 H HIS A 76 -9.824 6.504 4.985 1.00 0.00 H new ATOM 0 HA HIS A 76 -11.343 4.105 5.153 1.00 0.00 H new ATOM 0 HB2 HIS A 76 -10.931 6.276 3.087 1.00 0.00 H new ATOM 0 HB3 HIS A 76 -11.889 4.857 2.711 1.00 0.00 H new ATOM 0 HD2 HIS A 76 -12.649 8.258 3.778 1.00 0.00 H new ATOM 0 HE1 HIS A 76 -15.453 5.935 5.958 1.00 0.00 H new ATOM 0 HE2 HIS A 76 -14.846 8.284 5.182 1.00 0.00 H new ATOM 1139 N ALA A 77 -8.716 4.136 3.172 1.00 0.00 N ATOM 1140 CA ALA A 77 -7.822 3.287 2.396 1.00 0.00 C ATOM 1141 C ALA A 77 -7.021 2.358 3.302 1.00 0.00 C ATOM 1142 O ALA A 77 -6.808 1.190 2.977 1.00 0.00 O ATOM 1143 CB ALA A 77 -6.885 4.140 1.553 1.00 0.00 C ATOM 0 H ALA A 77 -8.397 5.099 3.277 1.00 0.00 H new ATOM 0 HA ALA A 77 -8.431 2.670 1.735 1.00 0.00 H new ATOM 0 HB1 ALA A 77 -6.222 3.493 0.978 1.00 0.00 H new ATOM 0 HB2 ALA A 77 -7.470 4.758 0.872 1.00 0.00 H new ATOM 0 HB3 ALA A 77 -6.291 4.781 2.205 1.00 0.00 H new ATOM 1149 N ILE A 78 -6.581 2.885 4.440 1.00 0.00 N ATOM 1150 CA ILE A 78 -5.805 2.101 5.394 1.00 0.00 C ATOM 1151 C ILE A 78 -6.638 0.966 5.980 1.00 0.00 C ATOM 1152 O ILE A 78 -6.278 -0.205 5.864 1.00 0.00 O ATOM 1153 CB ILE A 78 -5.275 2.979 6.543 1.00 0.00 C ATOM 1154 CG1 ILE A 78 -4.255 3.991 6.013 1.00 0.00 C ATOM 1155 CG2 ILE A 78 -4.653 2.112 7.628 1.00 0.00 C ATOM 1156 CD1 ILE A 78 -3.956 5.111 6.984 1.00 0.00 C ATOM 0 H ILE A 78 -6.748 3.850 4.724 1.00 0.00 H new ATOM 0 HA ILE A 78 -4.960 1.683 4.846 1.00 0.00 H new ATOM 0 HB ILE A 78 -6.111 3.527 6.977 1.00 0.00 H new ATOM 0 HG12 ILE A 78 -3.328 3.470 5.775 1.00 0.00 H new ATOM 0 HG13 ILE A 78 -4.628 4.418 5.082 1.00 0.00 H new ATOM 0 HG21 ILE A 78 -4.283 2.747 8.433 1.00 0.00 H new ATOM 0 HG22 ILE A 78 -5.404 1.427 8.022 1.00 0.00 H new ATOM 0 HG23 ILE A 78 -3.826 1.540 7.207 1.00 0.00 H new ATOM 0 HD11 ILE A 78 -3.226 5.790 6.543 1.00 0.00 H new ATOM 0 HD12 ILE A 78 -4.873 5.657 7.203 1.00 0.00 H new ATOM 0 HD13 ILE A 78 -3.553 4.694 7.907 1.00 0.00 H new ATOM 1168 N VAL A 79 -7.754 1.321 6.608 1.00 0.00 N ATOM 1169 CA VAL A 79 -8.641 0.333 7.209 1.00 0.00 C ATOM 1170 C VAL A 79 -8.840 -0.863 6.284 1.00 0.00 C ATOM 1171 O VAL A 79 -8.931 -2.004 6.736 1.00 0.00 O ATOM 1172 CB VAL A 79 -10.015 0.941 7.545 1.00 0.00 C ATOM 1173 CG1 VAL A 79 -9.896 1.920 8.703 1.00 0.00 C ATOM 1174 CG2 VAL A 79 -10.611 1.620 6.321 1.00 0.00 C ATOM 0 H VAL A 79 -8.065 2.287 6.714 1.00 0.00 H new ATOM 0 HA VAL A 79 -8.164 0.001 8.131 1.00 0.00 H new ATOM 0 HB VAL A 79 -10.685 0.136 7.848 1.00 0.00 H new ATOM 0 HG11 VAL A 79 -10.877 2.340 8.927 1.00 0.00 H new ATOM 0 HG12 VAL A 79 -9.515 1.400 9.582 1.00 0.00 H new ATOM 0 HG13 VAL A 79 -9.211 2.723 8.432 1.00 0.00 H new ATOM 0 HG21 VAL A 79 -11.582 2.044 6.577 1.00 0.00 H new ATOM 0 HG22 VAL A 79 -9.945 2.415 5.985 1.00 0.00 H new ATOM 0 HG23 VAL A 79 -10.734 0.888 5.523 1.00 0.00 H new ATOM 1184 N SER A 80 -8.905 -0.593 4.983 1.00 0.00 N ATOM 1185 CA SER A 80 -9.095 -1.646 3.993 1.00 0.00 C ATOM 1186 C SER A 80 -7.754 -2.211 3.534 1.00 0.00 C ATOM 1187 O SER A 80 -7.388 -3.333 3.882 1.00 0.00 O ATOM 1188 CB SER A 80 -9.874 -1.109 2.790 1.00 0.00 C ATOM 1189 OG SER A 80 -10.775 -2.081 2.290 1.00 0.00 O ATOM 0 H SER A 80 -8.829 0.346 4.591 1.00 0.00 H new ATOM 0 HA SER A 80 -9.666 -2.449 4.459 1.00 0.00 H new ATOM 0 HB2 SER A 80 -10.424 -0.214 3.079 1.00 0.00 H new ATOM 0 HB3 SER A 80 -9.178 -0.815 2.004 1.00 0.00 H new ATOM 0 HG SER A 80 -11.261 -1.712 1.523 1.00 0.00 H new ATOM 1195 N VAL A 81 -7.025 -1.423 2.750 1.00 0.00 N ATOM 1196 CA VAL A 81 -5.724 -1.843 2.244 1.00 0.00 C ATOM 1197 C VAL A 81 -4.919 -2.557 3.323 1.00 0.00 C ATOM 1198 O VAL A 81 -4.054 -3.380 3.024 1.00 0.00 O ATOM 1199 CB VAL A 81 -4.911 -0.642 1.722 1.00 0.00 C ATOM 1200 CG1 VAL A 81 -3.569 -1.103 1.175 1.00 0.00 C ATOM 1201 CG2 VAL A 81 -5.698 0.113 0.662 1.00 0.00 C ATOM 0 H VAL A 81 -7.313 -0.491 2.452 1.00 0.00 H new ATOM 0 HA VAL A 81 -5.912 -2.531 1.420 1.00 0.00 H new ATOM 0 HB VAL A 81 -4.723 0.037 2.554 1.00 0.00 H new ATOM 0 HG11 VAL A 81 -3.009 -0.242 0.811 1.00 0.00 H new ATOM 0 HG12 VAL A 81 -3.003 -1.596 1.966 1.00 0.00 H new ATOM 0 HG13 VAL A 81 -3.731 -1.803 0.355 1.00 0.00 H new ATOM 0 HG21 VAL A 81 -5.109 0.958 0.304 1.00 0.00 H new ATOM 0 HG22 VAL A 81 -5.919 -0.554 -0.171 1.00 0.00 H new ATOM 0 HG23 VAL A 81 -6.631 0.477 1.092 1.00 0.00 H new ATOM 1211 N ASN A 82 -5.208 -2.237 4.580 1.00 0.00 N ATOM 1212 CA ASN A 82 -4.511 -2.848 5.705 1.00 0.00 C ATOM 1213 C ASN A 82 -4.790 -4.347 5.768 1.00 0.00 C ATOM 1214 O ASN A 82 -5.748 -4.784 6.403 1.00 0.00 O ATOM 1215 CB ASN A 82 -4.935 -2.184 7.016 1.00 0.00 C ATOM 1216 CG ASN A 82 -4.459 -2.953 8.234 1.00 0.00 C ATOM 1217 OD1 ASN A 82 -3.298 -3.354 8.314 1.00 0.00 O ATOM 1218 ND2 ASN A 82 -5.357 -3.161 9.191 1.00 0.00 N ATOM 0 H ASN A 82 -5.921 -1.557 4.845 1.00 0.00 H new ATOM 0 HA ASN A 82 -3.441 -2.701 5.561 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -4.537 -1.170 7.052 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -6.022 -2.101 7.044 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -5.095 -3.671 10.034 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -6.309 -2.810 9.082 1.00 0.00 H new ATOM 1225 N GLY A 83 -3.944 -5.129 5.105 1.00 0.00 N ATOM 1226 CA GLY A 83 -4.116 -6.570 5.098 1.00 0.00 C ATOM 1227 C GLY A 83 -4.530 -7.099 3.739 1.00 0.00 C ATOM 1228 O GLY A 83 -5.074 -8.198 3.631 1.00 0.00 O ATOM 0 H GLY A 83 -3.143 -4.790 4.573 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -3.183 -7.045 5.400 1.00 0.00 H new ATOM 0 HA3 GLY A 83 -4.869 -6.846 5.836 1.00 0.00 H new ATOM 1232 N THR A 84 -4.271 -6.314 2.697 1.00 0.00 N ATOM 1233 CA THR A 84 -4.622 -6.708 1.338 1.00 0.00 C ATOM 1234 C THR A 84 -3.408 -7.249 0.592 1.00 0.00 C ATOM 1235 O THR A 84 -2.266 -6.971 0.957 1.00 0.00 O ATOM 1236 CB THR A 84 -5.213 -5.526 0.546 1.00 0.00 C ATOM 1237 OG1 THR A 84 -4.244 -4.477 0.435 1.00 0.00 O ATOM 1238 CG2 THR A 84 -6.468 -4.995 1.222 1.00 0.00 C ATOM 0 H THR A 84 -3.820 -5.402 2.769 1.00 0.00 H new ATOM 0 HA THR A 84 -5.374 -7.493 1.420 1.00 0.00 H new ATOM 0 HB THR A 84 -5.479 -5.881 -0.450 1.00 0.00 H new ATOM 0 HG1 THR A 84 -4.174 -4.005 1.291 1.00 0.00 H new ATOM 0 HG21 THR A 84 -6.867 -4.161 0.645 1.00 0.00 H new ATOM 0 HG22 THR A 84 -7.214 -5.788 1.278 1.00 0.00 H new ATOM 0 HG23 THR A 84 -6.223 -4.655 2.228 1.00 0.00 H new ATOM 1246 N THR A 85 -3.663 -8.025 -0.458 1.00 0.00 N ATOM 1247 CA THR A 85 -2.590 -8.606 -1.256 1.00 0.00 C ATOM 1248 C THR A 85 -2.598 -8.049 -2.675 1.00 0.00 C ATOM 1249 O THR A 85 -3.513 -8.320 -3.454 1.00 0.00 O ATOM 1250 CB THR A 85 -2.705 -10.141 -1.318 1.00 0.00 C ATOM 1251 OG1 THR A 85 -3.058 -10.658 -0.031 1.00 0.00 O ATOM 1252 CG2 THR A 85 -1.396 -10.763 -1.779 1.00 0.00 C ATOM 0 H THR A 85 -4.602 -8.265 -0.775 1.00 0.00 H new ATOM 0 HA THR A 85 -1.652 -8.339 -0.769 1.00 0.00 H new ATOM 0 HB THR A 85 -3.483 -10.397 -2.037 1.00 0.00 H new ATOM 0 HG1 THR A 85 -3.131 -11.634 -0.079 1.00 0.00 H new ATOM 0 HG21 THR A 85 -1.501 -11.847 -1.815 1.00 0.00 H new ATOM 0 HG22 THR A 85 -1.145 -10.390 -2.772 1.00 0.00 H new ATOM 0 HG23 THR A 85 -0.602 -10.499 -1.081 1.00 0.00 H new ATOM 1260 N ILE A 86 -1.573 -7.271 -3.006 1.00 0.00 N ATOM 1261 CA ILE A 86 -1.462 -6.678 -4.333 1.00 0.00 C ATOM 1262 C ILE A 86 -0.349 -7.340 -5.139 1.00 0.00 C ATOM 1263 O ILE A 86 0.817 -7.306 -4.749 1.00 0.00 O ATOM 1264 CB ILE A 86 -1.191 -5.165 -4.252 1.00 0.00 C ATOM 1265 CG1 ILE A 86 -2.397 -4.439 -3.651 1.00 0.00 C ATOM 1266 CG2 ILE A 86 -0.866 -4.610 -5.631 1.00 0.00 C ATOM 1267 CD1 ILE A 86 -2.214 -2.942 -3.553 1.00 0.00 C ATOM 0 H ILE A 86 -0.808 -7.037 -2.374 1.00 0.00 H new ATOM 0 HA ILE A 86 -2.417 -6.842 -4.833 1.00 0.00 H new ATOM 0 HB ILE A 86 -0.331 -5.000 -3.603 1.00 0.00 H new ATOM 0 HG12 ILE A 86 -3.277 -4.650 -4.258 1.00 0.00 H new ATOM 0 HG13 ILE A 86 -2.593 -4.839 -2.656 1.00 0.00 H new ATOM 0 HG21 ILE A 86 -0.677 -3.539 -5.557 1.00 0.00 H new ATOM 0 HG22 ILE A 86 0.020 -5.109 -6.024 1.00 0.00 H new ATOM 0 HG23 ILE A 86 -1.708 -4.784 -6.301 1.00 0.00 H new ATOM 0 HD11 ILE A 86 -3.108 -2.494 -3.118 1.00 0.00 H new ATOM 0 HD12 ILE A 86 -1.353 -2.721 -2.922 1.00 0.00 H new ATOM 0 HD13 ILE A 86 -2.049 -2.530 -4.548 1.00 0.00 H new ATOM 1279 N GLU A 87 -0.719 -7.940 -6.265 1.00 0.00 N ATOM 1280 CA GLU A 87 0.249 -8.610 -7.127 1.00 0.00 C ATOM 1281 C GLU A 87 0.974 -9.720 -6.371 1.00 0.00 C ATOM 1282 O GLU A 87 2.128 -10.033 -6.663 1.00 0.00 O ATOM 1283 CB GLU A 87 1.263 -7.601 -7.671 1.00 0.00 C ATOM 1284 CG GLU A 87 0.634 -6.484 -8.486 1.00 0.00 C ATOM 1285 CD GLU A 87 0.264 -6.924 -9.889 1.00 0.00 C ATOM 1286 OE1 GLU A 87 1.171 -7.336 -10.641 1.00 0.00 O ATOM 1287 OE2 GLU A 87 -0.934 -6.855 -10.236 1.00 0.00 O ATOM 0 H GLU A 87 -1.681 -7.976 -6.602 1.00 0.00 H new ATOM 0 HA GLU A 87 -0.292 -9.057 -7.961 1.00 0.00 H new ATOM 0 HB2 GLU A 87 1.812 -7.165 -6.837 1.00 0.00 H new ATOM 0 HB3 GLU A 87 1.989 -8.127 -8.291 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -0.259 -6.124 -7.975 1.00 0.00 H new ATOM 0 HG3 GLU A 87 1.328 -5.646 -8.543 1.00 0.00 H new ATOM 1294 N GLY A 88 0.288 -10.311 -5.398 1.00 0.00 N ATOM 1295 CA GLY A 88 0.881 -11.379 -4.616 1.00 0.00 C ATOM 1296 C GLY A 88 1.771 -10.857 -3.503 1.00 0.00 C ATOM 1297 O GLY A 88 2.557 -11.607 -2.925 1.00 0.00 O ATOM 0 H GLY A 88 -0.668 -10.069 -5.137 1.00 0.00 H new ATOM 0 HA2 GLY A 88 0.090 -11.993 -4.187 1.00 0.00 H new ATOM 0 HA3 GLY A 88 1.465 -12.024 -5.272 1.00 0.00 H new ATOM 1301 N HIS A 89 1.648 -9.569 -3.206 1.00 0.00 N ATOM 1302 CA HIS A 89 2.448 -8.947 -2.156 1.00 0.00 C ATOM 1303 C HIS A 89 1.554 -8.314 -1.094 1.00 0.00 C ATOM 1304 O HIS A 89 0.680 -7.505 -1.405 1.00 0.00 O ATOM 1305 CB HIS A 89 3.378 -7.890 -2.752 1.00 0.00 C ATOM 1306 CG HIS A 89 4.474 -8.464 -3.595 1.00 0.00 C ATOM 1307 ND1 HIS A 89 5.530 -9.180 -3.072 1.00 0.00 N ATOM 1308 CD2 HIS A 89 4.675 -8.426 -4.933 1.00 0.00 C ATOM 1309 CE1 HIS A 89 6.333 -9.557 -4.051 1.00 0.00 C ATOM 1310 NE2 HIS A 89 5.837 -9.112 -5.191 1.00 0.00 N ATOM 0 H HIS A 89 1.003 -8.935 -3.677 1.00 0.00 H new ATOM 0 HA HIS A 89 3.049 -9.724 -1.684 1.00 0.00 H new ATOM 0 HB2 HIS A 89 2.790 -7.199 -3.356 1.00 0.00 H new ATOM 0 HB3 HIS A 89 3.820 -7.309 -1.943 1.00 0.00 H new ATOM 0 HD2 HIS A 89 4.040 -7.946 -5.662 1.00 0.00 H new ATOM 0 HE1 HIS A 89 7.241 -10.131 -3.938 1.00 0.00 H new ATOM 0 HE2 HIS A 89 6.249 -9.254 -6.113 1.00 0.00 H new ATOM 1318 N VAL A 90 1.778 -8.689 0.162 1.00 0.00 N ATOM 1319 CA VAL A 90 0.994 -8.157 1.270 1.00 0.00 C ATOM 1320 C VAL A 90 1.354 -6.703 1.551 1.00 0.00 C ATOM 1321 O VAL A 90 2.442 -6.406 2.044 1.00 0.00 O ATOM 1322 CB VAL A 90 1.203 -8.984 2.553 1.00 0.00 C ATOM 1323 CG1 VAL A 90 2.687 -9.200 2.812 1.00 0.00 C ATOM 1324 CG2 VAL A 90 0.540 -8.301 3.740 1.00 0.00 C ATOM 0 H VAL A 90 2.496 -9.359 0.437 1.00 0.00 H new ATOM 0 HA VAL A 90 -0.053 -8.217 0.974 1.00 0.00 H new ATOM 0 HB VAL A 90 0.736 -9.960 2.417 1.00 0.00 H new ATOM 0 HG11 VAL A 90 2.816 -9.786 3.722 1.00 0.00 H new ATOM 0 HG12 VAL A 90 3.129 -9.734 1.971 1.00 0.00 H new ATOM 0 HG13 VAL A 90 3.180 -8.235 2.929 1.00 0.00 H new ATOM 0 HG21 VAL A 90 0.697 -8.898 4.638 1.00 0.00 H new ATOM 0 HG22 VAL A 90 0.976 -7.312 3.881 1.00 0.00 H new ATOM 0 HG23 VAL A 90 -0.529 -8.202 3.552 1.00 0.00 H new ATOM 1334 N VAL A 91 0.433 -5.799 1.233 1.00 0.00 N ATOM 1335 CA VAL A 91 0.652 -4.375 1.452 1.00 0.00 C ATOM 1336 C VAL A 91 0.328 -3.983 2.889 1.00 0.00 C ATOM 1337 O VAL A 91 -0.573 -4.548 3.511 1.00 0.00 O ATOM 1338 CB VAL A 91 -0.202 -3.521 0.494 1.00 0.00 C ATOM 1339 CG1 VAL A 91 0.221 -3.751 -0.948 1.00 0.00 C ATOM 1340 CG2 VAL A 91 -1.679 -3.829 0.681 1.00 0.00 C ATOM 0 H VAL A 91 -0.472 -6.028 0.823 1.00 0.00 H new ATOM 0 HA VAL A 91 1.707 -4.184 1.255 1.00 0.00 H new ATOM 0 HB VAL A 91 -0.041 -2.469 0.730 1.00 0.00 H new ATOM 0 HG11 VAL A 91 -0.393 -3.140 -1.609 1.00 0.00 H new ATOM 0 HG12 VAL A 91 1.269 -3.475 -1.068 1.00 0.00 H new ATOM 0 HG13 VAL A 91 0.091 -4.803 -1.202 1.00 0.00 H new ATOM 0 HG21 VAL A 91 -2.268 -3.218 -0.003 1.00 0.00 H new ATOM 0 HG22 VAL A 91 -1.860 -4.883 0.472 1.00 0.00 H new ATOM 0 HG23 VAL A 91 -1.970 -3.607 1.708 1.00 0.00 H new ATOM 1350 N LYS A 92 1.070 -3.014 3.414 1.00 0.00 N ATOM 1351 CA LYS A 92 0.862 -2.544 4.779 1.00 0.00 C ATOM 1352 C LYS A 92 0.569 -1.048 4.801 1.00 0.00 C ATOM 1353 O LYS A 92 1.433 -0.232 4.480 1.00 0.00 O ATOM 1354 CB LYS A 92 2.092 -2.846 5.637 1.00 0.00 C ATOM 1355 CG LYS A 92 1.913 -4.041 6.558 1.00 0.00 C ATOM 1356 CD LYS A 92 3.245 -4.531 7.101 1.00 0.00 C ATOM 1357 CE LYS A 92 3.717 -5.781 6.374 1.00 0.00 C ATOM 1358 NZ LYS A 92 3.074 -7.011 6.911 1.00 0.00 N ATOM 0 H LYS A 92 1.821 -2.538 2.915 1.00 0.00 H new ATOM 0 HA LYS A 92 0.001 -3.071 5.190 1.00 0.00 H new ATOM 0 HB2 LYS A 92 2.945 -3.026 4.983 1.00 0.00 H new ATOM 0 HB3 LYS A 92 2.330 -1.968 6.237 1.00 0.00 H new ATOM 0 HG2 LYS A 92 1.259 -3.768 7.387 1.00 0.00 H new ATOM 0 HG3 LYS A 92 1.421 -4.849 6.016 1.00 0.00 H new ATOM 0 HD2 LYS A 92 3.993 -3.745 6.998 1.00 0.00 H new ATOM 0 HD3 LYS A 92 3.149 -4.742 8.166 1.00 0.00 H new ATOM 0 HE2 LYS A 92 3.494 -5.689 5.311 1.00 0.00 H new ATOM 0 HE3 LYS A 92 4.800 -5.868 6.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 3.422 -7.841 6.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 3.308 -7.113 7.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 2.042 -6.940 6.800 1.00 0.00 H new ATOM 1372 N CYS A 93 -0.654 -0.694 5.183 1.00 0.00 N ATOM 1373 CA CYS A 93 -1.061 0.704 5.247 1.00 0.00 C ATOM 1374 C CYS A 93 -0.909 1.251 6.664 1.00 0.00 C ATOM 1375 O CYS A 93 -1.499 0.724 7.609 1.00 0.00 O ATOM 1376 CB CYS A 93 -2.509 0.859 4.780 1.00 0.00 C ATOM 1377 SG CYS A 93 -2.681 1.591 3.136 1.00 0.00 S ATOM 0 H CYS A 93 -1.380 -1.357 5.453 1.00 0.00 H new ATOM 0 HA CYS A 93 -0.411 1.276 4.584 1.00 0.00 H new ATOM 0 HB2 CYS A 93 -2.987 -0.121 4.781 1.00 0.00 H new ATOM 0 HB3 CYS A 93 -3.047 1.477 5.499 1.00 0.00 H new ATOM 0 HG CYS A 93 -3.883 2.066 2.996 1.00 0.00 H new ATOM 1383 N TYR A 94 -0.115 2.306 6.804 1.00 0.00 N ATOM 1384 CA TYR A 94 0.118 2.920 8.105 1.00 0.00 C ATOM 1385 C TYR A 94 0.002 4.439 8.019 1.00 0.00 C ATOM 1386 O TYR A 94 -0.211 4.996 6.943 1.00 0.00 O ATOM 1387 CB TYR A 94 1.498 2.531 8.638 1.00 0.00 C ATOM 1388 CG TYR A 94 1.679 1.041 8.819 1.00 0.00 C ATOM 1389 CD1 TYR A 94 0.702 0.274 9.440 1.00 0.00 C ATOM 1390 CD2 TYR A 94 2.829 0.401 8.372 1.00 0.00 C ATOM 1391 CE1 TYR A 94 0.864 -1.088 9.609 1.00 0.00 C ATOM 1392 CE2 TYR A 94 2.999 -0.959 8.535 1.00 0.00 C ATOM 1393 CZ TYR A 94 2.013 -1.699 9.155 1.00 0.00 C ATOM 1394 OH TYR A 94 2.179 -3.056 9.321 1.00 0.00 O ATOM 0 H TYR A 94 0.378 2.754 6.032 1.00 0.00 H new ATOM 0 HA TYR A 94 -0.645 2.554 8.792 1.00 0.00 H new ATOM 0 HB2 TYR A 94 2.260 2.901 7.952 1.00 0.00 H new ATOM 0 HB3 TYR A 94 1.662 3.027 9.594 1.00 0.00 H new ATOM 0 HD1 TYR A 94 -0.199 0.750 9.797 1.00 0.00 H new ATOM 0 HD2 TYR A 94 3.603 0.978 7.889 1.00 0.00 H new ATOM 0 HE1 TYR A 94 0.095 -1.670 10.094 1.00 0.00 H new ATOM 0 HE2 TYR A 94 3.898 -1.441 8.180 1.00 0.00 H new ATOM 0 HH TYR A 94 1.319 -3.465 9.550 1.00 0.00 H new ATOM 1404 N TRP A 95 0.144 5.101 9.162 1.00 0.00 N ATOM 1405 CA TRP A 95 0.057 6.556 9.217 1.00 0.00 C ATOM 1406 C TRP A 95 1.425 7.192 9.001 1.00 0.00 C ATOM 1407 O TRP A 95 2.205 7.345 9.940 1.00 0.00 O ATOM 1408 CB TRP A 95 -0.520 7.002 10.561 1.00 0.00 C ATOM 1409 CG TRP A 95 -2.016 6.937 10.617 1.00 0.00 C ATOM 1410 CD1 TRP A 95 -2.773 6.133 11.422 1.00 0.00 C ATOM 1411 CD2 TRP A 95 -2.938 7.704 9.834 1.00 0.00 C ATOM 1412 NE1 TRP A 95 -4.108 6.354 11.186 1.00 0.00 N ATOM 1413 CE2 TRP A 95 -4.236 7.315 10.217 1.00 0.00 C ATOM 1414 CE3 TRP A 95 -2.792 8.685 8.849 1.00 0.00 C ATOM 1415 CZ2 TRP A 95 -5.378 7.871 9.648 1.00 0.00 C ATOM 1416 CZ3 TRP A 95 -3.926 9.235 8.284 1.00 0.00 C ATOM 1417 CH2 TRP A 95 -5.206 8.828 8.685 1.00 0.00 C ATOM 0 H TRP A 95 0.320 4.654 10.062 1.00 0.00 H new ATOM 0 HA TRP A 95 -0.606 6.886 8.417 1.00 0.00 H new ATOM 0 HB2 TRP A 95 -0.107 6.376 11.351 1.00 0.00 H new ATOM 0 HB3 TRP A 95 -0.200 8.024 10.764 1.00 0.00 H new ATOM 0 HD1 TRP A 95 -2.379 5.427 12.139 1.00 0.00 H new ATOM 0 HE1 TRP A 95 -4.879 5.880 11.656 1.00 0.00 H new ATOM 0 HE3 TRP A 95 -1.810 9.007 8.535 1.00 0.00 H new ATOM 0 HZ2 TRP A 95 -6.365 7.558 9.956 1.00 0.00 H new ATOM 0 HZ3 TRP A 95 -3.825 9.992 7.520 1.00 0.00 H new ATOM 0 HH2 TRP A 95 -6.073 9.278 8.225 1.00 0.00 H new ATOM 1428 N GLY A 96 1.711 7.564 7.757 1.00 0.00 N ATOM 1429 CA GLY A 96 2.987 8.179 7.441 1.00 0.00 C ATOM 1430 C GLY A 96 3.508 9.045 8.570 1.00 0.00 C ATOM 1431 O GLY A 96 4.286 8.587 9.407 1.00 0.00 O ATOM 0 H GLY A 96 1.082 7.450 6.962 1.00 0.00 H new ATOM 0 HA2 GLY A 96 3.717 7.401 7.218 1.00 0.00 H new ATOM 0 HA3 GLY A 96 2.882 8.785 6.541 1.00 0.00 H new